(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide

C28H23ClF2N6O3 — CID 159249605

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide
SMILES[C-]#[N+]c1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C28H23ClF2N6O3/c1-32-17-10-12-34-23(13-17)37-22(8-9-24(37)38)27(40)36(19-5-4-11-33-16-19)25(20-6-2-3-7-21(20)29)26(39)35-18-14-28(30,31)15-18/h2-7,10-13,16,18,22,25H,8-9,14-15H2,(H,35,39)/t22-,25-/m0/s1
InChIKeyKVCUJVKILNRSNX-DHLKQENFSA-N
MW564.98 g/mol
LogP4.86
Rot. Bonds7

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide (PubChem CID 159249605) has the molecular formula C28H23ClF2N6O3 and a molecular weight of 564.98 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide
PubChem CID159249605
Molecular FormulaC28H23ClF2N6O3
Molecular Weight564.98 g/mol
Exact Mass564.15
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide
SMILES[C-]#[N+]c1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C28H23ClF2N6O3/c1-32-17-10-12-34-23(13-17)37-22(8-9-24(37)38)27(40)36(19-5-4-11-33-16-19)25(20-6-2-3-7-21(20)29)26(39)35-18-14-28(30,31)15-18/h2-7,10-13,16,18,22,25H,8-9,14-15H2,(H,35,39)/t22-,25-/m0/s1
InChIKeyKVCUJVKILNRSNX-DHLKQENFSA-N
XLogP4.86
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.98
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide (CID 159249605) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide is [C-]#[N+]c1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is KVCUJVKILNRSNX-DHLKQENFSA-N. The full InChI is InChI=1S/C28H23ClF2N6O3/c1-32-17-10-12-34-23(13-17)37-22(8-9-24(37)38)27(40)36(19-5-4-11-33-16-19)25(20-6-2-3-7-21(20)29)26(39)35-18-14-28(30,31)15-18/h2-7,10-13,16,18,22,25H,8-9,14-15H2,(H,35,39)/t22-,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 564.98 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-isocyano-2-pyridinyl)-5-oxo-N-pyridin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 159249605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).