CID 163724605

C34H35FN4O3 — CID 163724605

IUPAC—
SMILESCOc1cc(C#N)ccc1NC(=O)[C@@H]1NC2(C[C@@H]2C(C)(C)C)[C@@]2(C(=O)Nc3cc(C)ccc32)C1c1cc(C)cc(F)c1
InChIInChI=1S/C34H35FN4O3/c1-18-7-9-23-25(13-18)38-31(41)34(23)28(21-11-19(2)12-22(35)15-21)29(39-33(34)16-27(33)32(3,4)5)30(40)37-24-10-8-20(17-36)14-26(24)42-6/h7-15,27-29,39H,16H2,1-6H3,(H,37,40)(H,38,41)/t27-,28?,29-,33?,34-/m1/s1
InChIKeyKUMZPCJIGOAZKL-CCXVVZNFSA-N
MW566.68 g/mol
LogP5.71
Rot. Bonds4

About CID 163724605

CID 163724605 (PubChem CID 163724605) has the molecular formula C34H35FN4O3 and a molecular weight of 566.68 g/mol.

Molecular Properties

Compound NameCID 163724605
PubChem CID163724605
Molecular FormulaC34H35FN4O3
Molecular Weight566.68 g/mol
Exact Mass566.27
IUPAC Name—
SMILESCOc1cc(C#N)ccc1NC(=O)[C@@H]1NC2(C[C@@H]2C(C)(C)C)[C@@]2(C(=O)Nc3cc(C)ccc32)C1c1cc(C)cc(F)c1
InChIInChI=1S/C34H35FN4O3/c1-18-7-9-23-25(13-18)38-31(41)34(23)28(21-11-19(2)12-22(35)15-21)29(39-33(34)16-27(33)32(3,4)5)30(40)37-24-10-8-20(17-36)14-26(24)42-6/h7-15,27-29,39H,16H2,1-6H3,(H,37,40)(H,38,41)/t27-,28?,29-,33?,34-/m1/s1
InChIKeyKUMZPCJIGOAZKL-CCXVVZNFSA-N
XLogP5.71
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2'R,3R,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyano-2-methoxyphenyl)carbamate
CID 118113711
6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-cyano-2-methoxyphenyl)-5'-(2,2-dimethylpropyl)-7-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 76741114
(2'R,3R,3'R,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 53236165
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
2-(4-cyanoanilino)-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 86825970
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873
(3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide
CID 134534983
2-(4-aminopiperidin-1-yl)-N-(4-cyano-2-methoxyphenyl)acetamide
CID 104848882
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
(2R,3S,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-N-[4-(2,2-dimethylpropanoyl)-2-methoxyphenyl]-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 165057974
methyl 4-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-3-methoxybenzoate
CID 118496715

Frequently Asked Questions

What is the IUPAC name of CID 163724605?
The IUPAC name of CID 163724605 (CID 163724605) is not available.
What is the SMILES notation for CID 163724605?
The canonical SMILES for CID 163724605 is COc1cc(C#N)ccc1NC(=O)[C@@H]1NC2(C[C@@H]2C(C)(C)C)[C@@]2(C(=O)Nc3cc(C)ccc32)C1c1cc(C)cc(F)c1.
What is the InChIKey of CID 163724605?
The InChIKey is KUMZPCJIGOAZKL-CCXVVZNFSA-N. The full InChI is InChI=1S/C34H35FN4O3/c1-18-7-9-23-25(13-18)38-31(41)34(23)28(21-11-19(2)12-22(35)15-21)29(39-33(34)16-27(33)32(3,4)5)30(40)37-24-10-8-20(17-36)14-26(24)42-6/h7-15,27-29,39H,16H2,1-6H3,(H,37,40)(H,38,41)/t27-,28?,29-,33?,34-/m1/s1.
What are the key properties of CID 163724605?
CID 163724605 has a molecular weight of 566.68 g/mol, XLogP of 5.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163724605 is sourced from PubChem (CID 163724605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).