N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide

C19H16F2N4O3 — CID 138683863

IUPACN-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)C1(NC(=O)c2c[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C19H16F2N4O3/c20-19(21)7-11(8-22)25(10-19)17(28)18(5-6-18)24-16(27)14-9-23-15(26)13-4-2-1-3-12(13)14/h1-4,9,11H,5-7,10H2,(H,23,26)(H,24,27)/t11-/m0/s1
InChIKeyMLVYFSYNDZJFFZ-NSHDSACASA-N
MW386.36 g/mol
LogP1.55
Rot. Bonds3

About N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 138683863) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID138683863
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC NameN-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)C1(NC(=O)c2c[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C19H16F2N4O3/c20-19(21)7-11(8-22)25(10-19)17(28)18(5-6-18)24-16(27)14-9-23-15(26)13-4-2-1-3-12(13)14/h1-4,9,11H,5-7,10H2,(H,23,26)(H,24,27)/t11-/m0/s1
InChIKeyMLVYFSYNDZJFFZ-NSHDSACASA-N
XLogP1.55
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 138683863) is N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)C1(NC(=O)c2c[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is MLVYFSYNDZJFFZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F2N4O3/c20-19(21)7-11(8-22)25(10-19)17(28)18(5-6-18)24-16(27)14-9-23-15(26)13-4-2-1-3-12(13)14/h1-4,9,11H,5-7,10H2,(H,23,26)(H,24,27)/t11-/m0/s1.
What are the key properties of N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 386.36 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]cyclopropyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 138683863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).