1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide

C28H33ClF3N3O2 — CID 143778735

IUPAC1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide
SMILESC=C(NC1(C(=O)N[C@H](C)C2=CC(C)C(C(=O)N3[C@H](C)CC[C@@H]3C)C=C2F)CC1)c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C28H33ClF3N3O2/c1-14-10-21(23(30)13-20(14)26(36)35-15(2)6-7-16(35)3)18(5)33-27(37)28(8-9-28)34-17(4)19-11-22(29)25(32)24(31)12-19/h10-16,18,20,34H,4,6-9H2,1-3,5H3,(H,33,37)/t14?,15-,16+,18-,20?/m1/s1
InChIKeyMGUMZTLAWSWLQJ-RBOZJLENSA-N
MW536.04 g/mol
LogP5.66
Rot. Bonds7

About 1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide

1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide (PubChem CID 143778735) has the molecular formula C28H33ClF3N3O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is 1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide
PubChem CID143778735
Molecular FormulaC28H33ClF3N3O2
Molecular Weight536.04 g/mol
Exact Mass535.22
IUPAC Name1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide
SMILESC=C(NC1(C(=O)N[C@H](C)C2=CC(C)C(C(=O)N3[C@H](C)CC[C@@H]3C)C=C2F)CC1)c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C28H33ClF3N3O2/c1-14-10-21(23(30)13-20(14)26(36)35-15(2)6-7-16(35)3)18(5)33-27(37)28(8-9-28)34-17(4)19-11-22(29)25(32)24(31)12-19/h10-16,18,20,34H,4,6-9H2,1-3,5H3,(H,33,37)/t14?,15-,16+,18-,20?/m1/s1
InChIKeyMGUMZTLAWSWLQJ-RBOZJLENSA-N
XLogP5.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.04
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide (CID 143778735) is 1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide is C=C(NC1(C(=O)N[C@H](C)C2=CC(C)C(C(=O)N3[C@H](C)CC[C@@H]3C)C=C2F)CC1)c1cc(F)c(F)c(Cl)c1.
What is the InChIKey of 1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide?
The InChIKey is MGUMZTLAWSWLQJ-RBOZJLENSA-N. The full InChI is InChI=1S/C28H33ClF3N3O2/c1-14-10-21(23(30)13-20(14)26(36)35-15(2)6-7-16(35)3)18(5)33-27(37)28(8-9-28)34-17(4)19-11-22(29)25(32)24(31)12-19/h10-16,18,20,34H,4,6-9H2,1-3,5H3,(H,33,37)/t14?,15-,16+,18-,20?/m1/s1.
What are the key properties of 1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide?
1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 536.04 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4,5-difluorophenyl)ethenylamino]-N-[(1R)-1-[4-[(2S,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-6-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 143778735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).