4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide

C45H52F6N14O4 — CID 144624885

IUPAC4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(N(c2nc3ccnn3cc2F)C2CCCC(Nc3cc(Nc4nc5ccnn5cc4F)ncc3C(=O)NC[C@@H](F)C(C)(C)O)C2F)cc1NC1CCC(F)C1
InChIInChI=1S/C45H52F6N14O4/c1-44(2,68)33(49)19-54-42(66)25-17-52-35(60-40-27(47)21-63-36(61-40)10-12-56-63)15-30(25)59-29-6-5-7-32(39(29)51)65(41-28(48)22-64-37(62-41)11-13-57-64)38-16-31(58-24-9-8-23(46)14-24)26(18-53-38)43(67)55-20-34(50)45(3,4)69/h10-13,15-18,21-24,29,32-34,39,68-69H,5-9,14,19-20H2,1-4H3,(H,53,58)(H,54,66)(H,55,67)(H2,52,59,60,61)/t23?,24?,29?,32?,33-,34-,39?/m1/s1
InChIKeyWGYVXLIJYYPCAJ-KUFFJPEWSA-N
MW966.99 g/mol
LogP6.07
Rot. Bonds17

About 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide

4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide (PubChem CID 144624885) has the molecular formula C45H52F6N14O4 and a molecular weight of 966.99 g/mol. Its IUPAC name is 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
PubChem CID144624885
Molecular FormulaC45H52F6N14O4
Molecular Weight966.99 g/mol
Exact Mass966.42
IUPAC Name4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(N(c2nc3ccnn3cc2F)C2CCCC(Nc3cc(Nc4nc5ccnn5cc4F)ncc3C(=O)NC[C@@H](F)C(C)(C)O)C2F)cc1NC1CCC(F)C1
InChIInChI=1S/C45H52F6N14O4/c1-44(2,68)33(49)19-54-42(66)25-17-52-35(60-40-27(47)21-63-36(61-40)10-12-56-63)15-30(25)59-29-6-5-7-32(39(29)51)65(41-28(48)22-64-37(62-41)11-13-57-64)38-16-31(58-24-9-8-23(46)14-24)26(18-53-38)43(67)55-20-34(50)45(3,4)69/h10-13,15-18,21-24,29,32-34,39,68-69H,5-9,14,19-20H2,1-4H3,(H,53,58)(H,54,66)(H,55,67)(H2,52,59,60,61)/t23?,24?,29?,32?,33-,34-,39?/m1/s1
InChIKeyWGYVXLIJYYPCAJ-KUFFJPEWSA-N
XLogP6.07
TPSA224.15 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500966.99
LogP ≤ 56.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide with MolForge

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Related Compounds

(R)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-((6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino)-4-(isopropylamino)nicotinamide
CID 90155351
(R)-6-(5-Cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(isopropylamino)nicotinamide
CID 118206002
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide
CID 90155128
6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 118206437
N-(4-acetamidocyclohexyl)-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 75202039
4-[[(1R)-2,2-difluorocyclopentyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(4-fluoropyrazolo[1,5-a]pyridin-5-yl)amino]pyridine-3-carboxamide
CID 90154838
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
CID 90154841
4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide
CID 90155012
4-(cyclopropylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide
CID 90155041
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)-4-(thian-4-ylamino)pyridine-3-carboxamide
CID 90155060
4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide
CID 90155131
4-[(3,3-difluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(pyrazolo[1,5-a]pyrimidin-5-ylamino)pyridine-3-carboxamide
CID 90155132

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide (CID 144624885) is 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(N(c2nc3ccnn3cc2F)C2CCCC(Nc3cc(Nc4nc5ccnn5cc4F)ncc3C(=O)NC[C@@H](F)C(C)(C)O)C2F)cc1NC1CCC(F)C1.
What is the InChIKey of 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
The InChIKey is WGYVXLIJYYPCAJ-KUFFJPEWSA-N. The full InChI is InChI=1S/C45H52F6N14O4/c1-44(2,68)33(49)19-54-42(66)25-17-52-35(60-40-27(47)21-63-36(61-40)10-12-56-63)15-30(25)59-29-6-5-7-32(39(29)51)65(41-28(48)22-64-37(62-41)11-13-57-64)38-16-31(58-24-9-8-23(46)14-24)26(18-53-38)43(67)55-20-34(50)45(3,4)69/h10-13,15-18,21-24,29,32-34,39,68-69H,5-9,14,19-20H2,1-4H3,(H,53,58)(H,54,66)(H,55,67)(H2,52,59,60,61)/t23?,24?,29?,32?,33-,34-,39?/m1/s1.
What are the key properties of 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide has a molecular weight of 966.99 g/mol, XLogP of 6.07, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-3-[[4-[(3-fluorocyclopentyl)amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 144624885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).