1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide

C28H30F4N4O2 — CID 53322840

IUPAC1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2F)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C28H30F4N4O2/c1-26(2,32)14-21(24(37)36-27(15-33)9-10-27)35-22(23(30)31)17-5-3-16(4-6-17)19-8-7-18(13-20(19)29)28(11-12-28)25(34)38/h3-8,13,21-23,35H,9-12,14H2,1-2H3,(H2,34,38)(H,36,37)/t21-,22-/m0/s1
InChIKeyWVPDGVPLBGRYFJ-VXKWHMMOSA-N
MW530.57 g/mol
LogP4.58
Rot. Bonds11

About 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide

1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide (PubChem CID 53322840) has the molecular formula C28H30F4N4O2 and a molecular weight of 530.57 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide
PubChem CID53322840
Molecular FormulaC28H30F4N4O2
Molecular Weight530.57 g/mol
Exact Mass530.23
IUPAC Name1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2F)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C28H30F4N4O2/c1-26(2,32)14-21(24(37)36-27(15-33)9-10-27)35-22(23(30)31)17-5-3-16(4-6-17)19-8-7-18(13-20(19)29)28(11-12-28)25(34)38/h3-8,13,21-23,35H,9-12,14H2,1-2H3,(H2,34,38)(H,36,37)/t21-,22-/m0/s1
InChIKeyWVPDGVPLBGRYFJ-VXKWHMMOSA-N
XLogP4.58
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide (CID 53322840) is 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2F)cc1)C(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The InChIKey is WVPDGVPLBGRYFJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H30F4N4O2/c1-26(2,32)14-21(24(37)36-27(15-33)9-10-27)35-22(23(30)31)17-5-3-16(4-6-17)19-8-7-18(13-20(19)29)28(11-12-28)25(34)38/h3-8,13,21-23,35H,9-12,14H2,1-2H3,(H2,34,38)(H,36,37)/t21-,22-/m0/s1.
What are the key properties of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide?
1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 53322840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).