1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide

C30H32ClF4N5O2 — CID 11261972

IUPAC1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ncc(C3(C(=O)NC4CC4)CC3)cc2Cl)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C30H32ClF4N5O2/c1-27(2,32)14-22(25(41)40-28(16-36)9-10-28)39-24(30(33,34)35)18-5-3-17(4-6-18)23-21(31)13-19(15-37-23)29(11-12-29)26(42)38-20-7-8-20/h3-6,13,15,20,22,24,39H,7-12,14H2,1-2H3,(H,38,42)(H,40,41)/t22-,24-/m0/s1
InChIKeyGXOUFFGCKXNQEI-UPVQGACJSA-N
MW606.06 g/mol
LogP5.58
Rot. Bonds11

About 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide

1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide (PubChem CID 11261972) has the molecular formula C30H32ClF4N5O2 and a molecular weight of 606.06 g/mol. Its IUPAC name is 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide
PubChem CID11261972
Molecular FormulaC30H32ClF4N5O2
Molecular Weight606.06 g/mol
Exact Mass605.22
IUPAC Name1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ncc(C3(C(=O)NC4CC4)CC3)cc2Cl)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C30H32ClF4N5O2/c1-27(2,32)14-22(25(41)40-28(16-36)9-10-28)39-24(30(33,34)35)18-5-3-17(4-6-18)23-21(31)13-19(15-37-23)29(11-12-29)26(42)38-20-7-8-20/h3-6,13,15,20,22,24,39H,7-12,14H2,1-2H3,(H,38,42)(H,40,41)/t22-,24-/m0/s1
InChIKeyGXOUFFGCKXNQEI-UPVQGACJSA-N
XLogP5.58
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.06
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide?
The IUPAC name of 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide (CID 11261972) is 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ncc(C3(C(=O)NC4CC4)CC3)cc2Cl)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide?
The InChIKey is GXOUFFGCKXNQEI-UPVQGACJSA-N. The full InChI is InChI=1S/C30H32ClF4N5O2/c1-27(2,32)14-22(25(41)40-28(16-36)9-10-28)39-24(30(33,34)35)18-5-3-17(4-6-18)23-21(31)13-19(15-37-23)29(11-12-29)26(42)38-20-7-8-20/h3-6,13,15,20,22,24,39H,7-12,14H2,1-2H3,(H,38,42)(H,40,41)/t22-,24-/m0/s1.
What are the key properties of 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide?
1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide has a molecular weight of 606.06 g/mol, XLogP of 5.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]-N-cyclopropylcyclopropane-1-carboxamide is sourced from PubChem (CID 11261972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).