N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide

C19H16F2N4O2 — CID 170539768

IUPACN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2cc(C(F)F)ccc12
InChIInChI=1S/C19H16F2N4O2/c20-18(21)10-1-2-13-14(3-4-23-15(13)6-10)19(27)24-9-17(26)25-12(8-22)5-11-7-16(11)25/h1-4,6,11-12,16,18H,5,7,9H2,(H,24,27)/t11-,12+,16+/m1/s1
InChIKeyBIGIMIRWCXULIP-WQGACYEGSA-N
MW370.36 g/mol
LogP2.42
Rot. Bonds4

About N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide

N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide (PubChem CID 170539768) has the molecular formula C19H16F2N4O2 and a molecular weight of 370.36 g/mol. Its IUPAC name is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide
PubChem CID170539768
Molecular FormulaC19H16F2N4O2
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC NameN-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2cc(C(F)F)ccc12
InChIInChI=1S/C19H16F2N4O2/c20-18(21)10-1-2-13-14(3-4-23-15(13)6-10)19(27)24-9-17(26)25-12(8-22)5-11-7-16(11)25/h1-4,6,11-12,16,18H,5,7,9H2,(H,24,27)/t11-,12+,16+/m1/s1
InChIKeyBIGIMIRWCXULIP-WQGACYEGSA-N
XLogP2.42
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide with MolForge

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Related Compounds

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indole-based 6-membered lactam, (R)-4a
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide (CID 170539768) is N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CNC(=O)c1ccnc2cc(C(F)F)ccc12.
What is the InChIKey of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide?
The InChIKey is BIGIMIRWCXULIP-WQGACYEGSA-N. The full InChI is InChI=1S/C19H16F2N4O2/c20-18(21)10-1-2-13-14(3-4-23-15(13)6-10)19(27)24-9-17(26)25-12(8-22)5-11-7-16(11)25/h1-4,6,11-12,16,18H,5,7,9H2,(H,24,27)/t11-,12+,16+/m1/s1.
What are the key properties of N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide?
N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide has a molecular weight of 370.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-(difluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 170539768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).