4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide

C16H20ClFN4O — CID 162649162

IUPAC4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCc1cn([C@H](C)[C@@H]2CCNC[C@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIInChI=1S/C16H20ClFN4O/c1-8-7-22(9(2)10-3-4-20-6-12(10)18)16-14(8)11(17)5-13(21-16)15(19)23/h5,7,9-10,12,20H,3-4,6H2,1-2H3,(H2,19,23)/t9-,10+,12-/m1/s1
InChIKeyGACLTRJMGHVCIN-JFGNBEQYSA-N
MW338.81 g/mol
LogP2.61
Rot. Bonds3

About 4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide

4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 162649162) has the molecular formula C16H20ClFN4O and a molecular weight of 338.81 g/mol. Its IUPAC name is 4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID162649162
Molecular FormulaC16H20ClFN4O
Molecular Weight338.81 g/mol
Exact Mass338.13
IUPAC Name4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCc1cn([C@H](C)[C@@H]2CCNC[C@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIInChI=1S/C16H20ClFN4O/c1-8-7-22(9(2)10-3-4-20-6-12(10)18)16-14(8)11(17)5-13(21-16)15(19)23/h5,7,9-10,12,20H,3-4,6H2,1-2H3,(H2,19,23)/t9-,10+,12-/m1/s1
InChIKeyGACLTRJMGHVCIN-JFGNBEQYSA-N
XLogP2.61
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide (CID 162649162) is 4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide is Cc1cn([C@H](C)[C@@H]2CCNC[C@H]2F)c2nc(C(N)=O)cc(Cl)c12.
What is the InChIKey of 4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is GACLTRJMGHVCIN-JFGNBEQYSA-N. The full InChI is InChI=1S/C16H20ClFN4O/c1-8-7-22(9(2)10-3-4-20-6-12(10)18)16-14(8)11(17)5-13(21-16)15(19)23/h5,7,9-10,12,20H,3-4,6H2,1-2H3,(H2,19,23)/t9-,10+,12-/m1/s1.
What are the key properties of 4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 338.81 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(1R)-1-[(3S,4S)-3-fluoropiperidin-4-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162649162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).