(2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid

C32H25ClFN5O3 — CID 129028677

IUPAC(2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
SMILESN#Cc1ccc2c(c1)NC(=O)[C@]21[C@@H](c2cccc(Cl)c2F)[C@@H]2c3nc4cc(C(=O)O)ccc4n3CC[C@@H]2N1CC1CC1
InChIInChI=1S/C32H25ClFN5O3/c33-21-3-1-2-19(28(21)34)27-26-25(10-11-38-24-9-7-18(30(40)41)13-23(24)36-29(26)38)39(15-16-4-5-16)32(27)20-8-6-17(14-35)12-22(20)37-31(32)42/h1-3,6-9,12-13,16,25-27H,4-5,10-11,15H2,(H,37,42)(H,40,41)/t25-,26+,27-,32+/m0/s1
InChIKeyKZJCMKHQPUSMLK-ACIRYHQQSA-N
MW582.04 g/mol
LogP5.61
Rot. Bonds4

About (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid

(2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid (PubChem CID 129028677) has the molecular formula C32H25ClFN5O3 and a molecular weight of 582.04 g/mol. Its IUPAC name is (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid.

Molecular Properties

Compound Name(2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
PubChem CID129028677
Molecular FormulaC32H25ClFN5O3
Molecular Weight582.04 g/mol
Exact Mass581.16
IUPAC Name(2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
SMILESN#Cc1ccc2c(c1)NC(=O)[C@]21[C@@H](c2cccc(Cl)c2F)[C@@H]2c3nc4cc(C(=O)O)ccc4n3CC[C@@H]2N1CC1CC1
InChIInChI=1S/C32H25ClFN5O3/c33-21-3-1-2-19(28(21)34)27-26-25(10-11-38-24-9-7-18(30(40)41)13-23(24)36-29(26)38)39(15-16-4-5-16)32(27)20-8-6-17(14-35)12-22(20)37-31(32)42/h1-3,6-9,12-13,16,25-27H,4-5,10-11,15H2,(H,37,42)(H,40,41)/t25-,26+,27-,32+/m0/s1
InChIKeyKZJCMKHQPUSMLK-ACIRYHQQSA-N
XLogP5.61
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
The IUPAC name of (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid (CID 129028677) is (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid.
What is the SMILES notation for (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
The canonical SMILES for (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid is N#Cc1ccc2c(c1)NC(=O)[C@]21[C@@H](c2cccc(Cl)c2F)[C@@H]2c3nc4cc(C(=O)O)ccc4n3CC[C@@H]2N1CC1CC1.
What is the InChIKey of (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
The InChIKey is KZJCMKHQPUSMLK-ACIRYHQQSA-N. The full InChI is InChI=1S/C32H25ClFN5O3/c33-21-3-1-2-19(28(21)34)27-26-25(10-11-38-24-9-7-18(30(40)41)13-23(24)36-29(26)38)39(15-16-4-5-16)32(27)20-8-6-17(14-35)12-22(20)37-31(32)42/h1-3,6-9,12-13,16,25-27H,4-5,10-11,15H2,(H,37,42)(H,40,41)/t25-,26+,27-,32+/m0/s1.
What are the key properties of (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
(2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid has a molecular weight of 582.04 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'R,6'S)-3'-(3-chloro-2-fluorophenyl)-6-cyano-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid is sourced from PubChem (CID 129028677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).