4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide

C19H27FN4O2 — CID 70990897

IUPAC4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide
SMILESCC1(NC(=O)C2(C)CC=C(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)CC1
InChIInChI=1S/C19H27FN4O2/c1-18(17(26)23-19(2)7-8-19)5-3-14(4-6-18)22-11-16(25)24-12-13(20)9-15(24)10-21/h3,13,15,22H,4-9,11-12H2,1-2H3,(H,23,26)/t13-,15-,18?/m0/s1
InChIKeyKFLQJJOIGIGJPA-SUAWAIIZSA-N
MW362.45 g/mol
LogP1.78
Rot. Bonds5

About 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide

4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide (PubChem CID 70990897) has the molecular formula C19H27FN4O2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide
PubChem CID70990897
Molecular FormulaC19H27FN4O2
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Name4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide
SMILESCC1(NC(=O)C2(C)CC=C(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)CC1
InChIInChI=1S/C19H27FN4O2/c1-18(17(26)23-19(2)7-8-19)5-3-14(4-6-18)22-11-16(25)24-12-13(20)9-15(24)10-21/h3,13,15,22H,4-9,11-12H2,1-2H3,(H,23,26)/t13-,15-,18?/m0/s1
InChIKeyKFLQJJOIGIGJPA-SUAWAIIZSA-N
XLogP1.78
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide (CID 70990897) is 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide is CC1(NC(=O)C2(C)CC=C(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)CC1.
What is the InChIKey of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is KFLQJJOIGIGJPA-SUAWAIIZSA-N. The full InChI is InChI=1S/C19H27FN4O2/c1-18(17(26)23-19(2)7-8-19)5-3-14(4-6-18)22-11-16(25)24-12-13(20)9-15(24)10-21/h3,13,15,22H,4-9,11-12H2,1-2H3,(H,23,26)/t13-,15-,18?/m0/s1.
What are the key properties of 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide?
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 70990897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).