(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide

C34H30Cl2FN5O2 — CID 129028423

IUPAC(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide
SMILESO=C(NC1CC1)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C34H30Cl2FN5O2/c35-19-7-10-22-24(15-19)40-33(44)34(22)29(21-2-1-3-23(36)30(21)37)28-27(42(34)16-17-4-5-17)12-13-41-26-11-6-18(14-25(26)39-31(28)41)32(43)38-20-8-9-20/h1-3,6-7,10-11,14-15,17,20,27-29H,4-5,8-9,12-13,16H2,(H,38,43)(H,40,44)/t27-,28+,29-,34+/m0/s1
InChIKeyCKILDVGNICTJSV-HKRZWTHNSA-N
MW630.55 g/mol
LogP6.59
Rot. Bonds5

About (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide

(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide (PubChem CID 129028423) has the molecular formula C34H30Cl2FN5O2 and a molecular weight of 630.55 g/mol. Its IUPAC name is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide.

Molecular Properties

Compound Name(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide
PubChem CID129028423
Molecular FormulaC34H30Cl2FN5O2
Molecular Weight630.55 g/mol
Exact Mass629.18
IUPAC Name(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide
SMILESO=C(NC1CC1)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C34H30Cl2FN5O2/c35-19-7-10-22-24(15-19)40-33(44)34(22)29(21-2-1-3-23(36)30(21)37)28-27(42(34)16-17-4-5-17)12-13-41-26-11-6-18(14-25(26)39-31(28)41)32(43)38-20-8-9-20/h1-3,6-7,10-11,14-15,17,20,27-29H,4-5,8-9,12-13,16H2,(H,38,43)(H,40,44)/t27-,28+,29-,34+/m0/s1
InChIKeyCKILDVGNICTJSV-HKRZWTHNSA-N
XLogP6.59
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide?
The IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide (CID 129028423) is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide.
What is the SMILES notation for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide?
The canonical SMILES for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide is O=C(NC1CC1)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1.
What is the InChIKey of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide?
The InChIKey is CKILDVGNICTJSV-HKRZWTHNSA-N. The full InChI is InChI=1S/C34H30Cl2FN5O2/c35-19-7-10-22-24(15-19)40-33(44)34(22)29(21-2-1-3-23(36)30(21)37)28-27(42(34)16-17-4-5-17)12-13-41-26-11-6-18(14-25(26)39-31(28)41)32(43)38-20-8-9-20/h1-3,6-7,10-11,14-15,17,20,27-29H,4-5,8-9,12-13,16H2,(H,38,43)(H,40,44)/t27-,28+,29-,34+/m0/s1.
What are the key properties of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide?
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide has a molecular weight of 630.55 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-cyclopropyl-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'-carboxamide is sourced from PubChem (CID 129028423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).