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

C15H18ClFN4O — CID 154815605

IUPAC4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCc1cn([C@@H](C)[C@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12
InChIInChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15-/m0/s1
InChIKeyHDYFVAJZXGMYBL-VFZGTOFNSA-N
MW324.79 g/mol
LogP2.36
Rot. Bonds3

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

4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 154815605) has the molecular formula C15H18ClFN4O and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID154815605
Molecular FormulaC15H18ClFN4O
Molecular Weight324.79 g/mol
Exact Mass324.12
IUPAC Name4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCc1cn([C@@H](C)[C@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12
InChIInChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15-/m0/s1
InChIKeyHDYFVAJZXGMYBL-VFZGTOFNSA-N
XLogP2.36
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide (CID 154815605) is 4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide is Cc1cn([C@@H](C)[C@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12.
What is the InChIKey of 4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is HDYFVAJZXGMYBL-VFZGTOFNSA-N. The full InChI is InChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15-/m0/s1.
What are the key properties of 4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide?
4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 324.79 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl]-3-methylpyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 154815605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).