N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide

C22H31F2N7O2 — CID 75204408

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccnc(N3CCC(F)C3)n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C22H31F2N7O2/c1-13(2)28-16-9-19(26-10-15(16)20(32)27-11-17(24)22(3,4)33)29-18-5-7-25-21(30-18)31-8-6-14(23)12-31/h5,7,9-10,13-14,17,33H,6,8,11-12H2,1-4H3,(H,27,32)(H2,25,26,28,29,30)/t14?,17-/m1/s1
InChIKeyRLGYXIPIFWPYGN-FBMWCMRBSA-N
MW463.53 g/mol
LogP2.82
Rot. Bonds9

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 75204408) has the molecular formula C22H31F2N7O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID75204408
Molecular FormulaC22H31F2N7O2
Molecular Weight463.53 g/mol
Exact Mass463.25
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(Nc2ccnc(N3CCC(F)C3)n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C22H31F2N7O2/c1-13(2)28-16-9-19(26-10-15(16)20(32)27-11-17(24)22(3,4)33)29-18-5-7-25-21(30-18)31-8-6-14(23)12-31/h5,7,9-10,13-14,17,33H,6,8,11-12H2,1-4H3,(H,27,32)(H2,25,26,28,29,30)/t14?,17-/m1/s1
InChIKeyRLGYXIPIFWPYGN-FBMWCMRBSA-N
XLogP2.82
TPSA115.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 75204408) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccnc(N3CCC(F)C3)n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is RLGYXIPIFWPYGN-FBMWCMRBSA-N. The full InChI is InChI=1S/C22H31F2N7O2/c1-13(2)28-16-9-19(26-10-15(16)20(32)27-11-17(24)22(3,4)33)29-18-5-7-25-21(30-18)31-8-6-14(23)12-31/h5,7,9-10,13-14,17,33H,6,8,11-12H2,1-4H3,(H,27,32)(H2,25,26,28,29,30)/t14?,17-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 2.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[[2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 75204408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).