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

C41H49F3N14O4 — CID 144624937

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
SMILESCc1cc2nc(N(c3cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)C3CC3Nc3cc(Nc4ccn5ncc(F)c5n4)ncc3C(=O)NC[C@@H](F)C(C)(C)O)ccn2n1
InChIInChI=1S/C41H49F3N14O4/c1-21(2)50-27-15-35(46-17-24(27)39(60)48-20-31(44)41(6,7)62)58(34-9-11-56-36(54-34)12-22(3)55-56)29-13-28(29)51-26-14-33(52-32-8-10-57-37(53-32)25(42)18-49-57)45-16-23(26)38(59)47-19-30(43)40(4,5)61/h8-12,14-18,21,28-31,61-62H,13,19-20H2,1-7H3,(H,46,50)(H,47,59)(H,48,60)(H2,45,51,52,53)/t28?,29?,30-,31-/m1/s1
InChIKeyVWTHEXYCDCHJKO-BYVQZYKMSA-N
MW858.93 g/mol
LogP4.64
Rot. Bonds17

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

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide (PubChem CID 144624937) has the molecular formula C41H49F3N14O4 and a molecular weight of 858.93 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
PubChem CID144624937
Molecular FormulaC41H49F3N14O4
Molecular Weight858.93 g/mol
Exact Mass858.40
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
SMILESCc1cc2nc(N(c3cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)C3CC3Nc3cc(Nc4ccn5ncc(F)c5n4)ncc3C(=O)NC[C@@H](F)C(C)(C)O)ccn2n1
InChIInChI=1S/C41H49F3N14O4/c1-21(2)50-27-15-35(46-17-24(27)39(60)48-20-31(44)41(6,7)62)58(34-9-11-56-36(54-34)12-22(3)55-56)29-13-28(29)51-26-14-33(52-32-8-10-57-37(53-32)25(42)18-49-57)45-16-23(26)38(59)47-19-30(43)40(4,5)61/h8-12,14-18,21,28-31,61-62H,13,19-20H2,1-7H3,(H,46,50)(H,47,59)(H,48,60)(H2,45,51,52,53)/t28?,29?,30-,31-/m1/s1
InChIKeyVWTHEXYCDCHJKO-BYVQZYKMSA-N
XLogP4.64
TPSA224.15 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.93
LogP ≤ 54.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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

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Related Compounds

N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide
CID 49865038
4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377960
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(2-fluoro-pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67775398
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(6-fluoropyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67775852
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(2-fluoro-pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67776659
(R)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-((6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino)-4-(isopropylamino)nicotinamide
CID 90155351
Jqez5
CID 121322599
US10774086, Example 31
CID 134551762
4-(azetidine-1-carbonyl)-1-methyl-N-(2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377957
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(5-methyl-pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 57378389
(R)-6-(5-Cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(isopropylamino)nicotinamide
CID 118206002
6-[(1R)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one
CID 44181461

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide (CID 144624937) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide is Cc1cc2nc(N(c3cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)C3CC3Nc3cc(Nc4ccn5ncc(F)c5n4)ncc3C(=O)NC[C@@H](F)C(C)(C)O)ccn2n1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
The InChIKey is VWTHEXYCDCHJKO-BYVQZYKMSA-N. The full InChI is InChI=1S/C41H49F3N14O4/c1-21(2)50-27-15-35(46-17-24(27)39(60)48-20-31(44)41(6,7)62)58(34-9-11-56-36(54-34)12-22(3)55-56)29-13-28(29)51-26-14-33(52-32-8-10-57-37(53-32)25(42)18-49-57)45-16-23(26)38(59)47-19-30(43)40(4,5)61/h8-12,14-18,21,28-31,61-62H,13,19-20H2,1-7H3,(H,46,50)(H,47,59)(H,48,60)(H2,45,51,52,53)/t28?,29?,30-,31-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide has a molecular weight of 858.93 g/mol, XLogP of 4.64, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[2-[[5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]cyclopropyl]amino]-6-[(3-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 144624937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).