5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide

C27H29F2N7O — CID 146326214

IUPAC5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
SMILESCCCCc1ccc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)nc1
InChIInChI=1S/C27H29F2N7O/c1-2-3-5-16-8-9-23(30-12-16)27(37)35-19-7-4-6-18(11-19)34-26-22(29)15-33-25(36-26)21-14-32-24-20(21)10-17(28)13-31-24/h8-10,12-15,18-19H,2-7,11H2,1H3,(H,31,32)(H,35,37)(H,33,34,36)/t18-,19+/m0/s1
InChIKeyWLNMNEQZTZUZNB-RBUKOAKNSA-N
MW505.57 g/mol
LogP5.19
Rot. Bonds8

About 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide

5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide (PubChem CID 146326214) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
PubChem CID146326214
Molecular FormulaC27H29F2N7O
Molecular Weight505.57 g/mol
Exact Mass505.24
IUPAC Name5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
SMILESCCCCc1ccc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)nc1
InChIInChI=1S/C27H29F2N7O/c1-2-3-5-16-8-9-23(30-12-16)27(37)35-19-7-4-6-18(11-19)34-26-22(29)15-33-25(36-26)21-14-32-24-20(21)10-17(28)13-31-24/h8-10,12-15,18-19H,2-7,11H2,1H3,(H,31,32)(H,35,37)(H,33,34,36)/t18-,19+/m0/s1
InChIKeyWLNMNEQZTZUZNB-RBUKOAKNSA-N
XLogP5.19
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide (CID 146326214) is 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide is CCCCc1ccc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)nc1.
What is the InChIKey of 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is WLNMNEQZTZUZNB-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-2-3-5-16-8-9-23(30-12-16)27(37)35-19-7-4-6-18(11-19)34-26-22(29)15-33-25(36-26)21-14-32-24-20(21)10-17(28)13-31-24/h8-10,12-15,18-19H,2-7,11H2,1H3,(H,31,32)(H,35,37)(H,33,34,36)/t18-,19+/m0/s1.
What are the key properties of 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide?
5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 146326214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).