(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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

C36H34Cl2FN5O3 — CID 129028683

IUPAC(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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
SMILESCC1(CNC(=O)c2ccc3c(c2)nc2n3CC[C@H]3[C@@H]2[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)COC1
InChIInChI=1S/C36H34Cl2FN5O3/c1-35(17-47-18-35)16-40-33(45)20-7-10-27-26(13-20)41-32-29-28(11-12-43(27)32)44(15-19-5-6-19)36(30(29)22-3-2-4-24(38)31(22)39)23-9-8-21(37)14-25(23)42-34(36)46/h2-4,7-10,13-14,19,28-30H,5-6,11-12,15-18H2,1H3,(H,40,45)(H,42,46)/t28-,29+,30-,36+/m0/s1
InChIKeyPOHANRYGOXKUTQ-BBJOTMRQSA-N
MW674.60 g/mol
LogP6.46
Rot. Bonds6

About (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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 129028683) has the molecular formula C36H34Cl2FN5O3 and a molecular weight of 674.60 g/mol. Its IUPAC name is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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 CID129028683
Molecular FormulaC36H34Cl2FN5O3
Molecular Weight674.60 g/mol
Exact Mass673.20
IUPAC Name(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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
SMILESCC1(CNC(=O)c2ccc3c(c2)nc2n3CC[C@H]3[C@@H]2[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)COC1
InChIInChI=1S/C36H34Cl2FN5O3/c1-35(17-47-18-35)16-40-33(45)20-7-10-27-26(13-20)41-32-29-28(11-12-43(27)32)44(15-19-5-6-19)36(30(29)22-3-2-4-24(38)31(22)39)23-9-8-21(37)14-25(23)42-34(36)46/h2-4,7-10,13-14,19,28-30H,5-6,11-12,15-18H2,1H3,(H,40,45)(H,42,46)/t28-,29+,30-,36+/m0/s1
InChIKeyPOHANRYGOXKUTQ-BBJOTMRQSA-N
XLogP6.46
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.60
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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 129028683) is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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 CC1(CNC(=O)c2ccc3c(c2)nc2n3CC[C@H]3[C@@H]2[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)COC1.
What is the InChIKey of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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 POHANRYGOXKUTQ-BBJOTMRQSA-N. The full InChI is InChI=1S/C36H34Cl2FN5O3/c1-35(17-47-18-35)16-40-33(45)20-7-10-27-26(13-20)41-32-29-28(11-12-43(27)32)44(15-19-5-6-19)36(30(29)22-3-2-4-24(38)31(22)39)23-9-8-21(37)14-25(23)42-34(36)46/h2-4,7-10,13-14,19,28-30H,5-6,11-12,15-18H2,1H3,(H,40,45)(H,42,46)/t28-,29+,30-,36+/m0/s1.
What are the key properties of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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 674.60 g/mol, XLogP of 6.46, 6 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)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-[(3-methyloxetan-3-yl)methyl]-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 129028683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).