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

C33H31Cl2FN6O2 — CID 129028624

IUPAC(2'S,3S,3'R,6'S)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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
SMILESNCCNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C33H31Cl2FN6O2/c34-19-7-8-21-23(15-19)40-32(44)33(21)28(20-2-1-3-22(35)29(20)36)27-26(42(33)16-17-4-5-17)10-13-41-25-9-6-18(31(43)38-12-11-37)14-24(25)39-30(27)41/h1-3,6-9,14-15,17,26-28H,4-5,10-13,16,37H2,(H,38,43)(H,40,44)/t26-,27+,28-,33+/m0/s1
InChIKeyNZQIJRDYZYIKJK-UUZIFAJNSA-N
MW633.56 g/mol
LogP5.38
Rot. Bonds6

About (2'S,3S,3'R,6'S)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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 129028624) has the molecular formula C33H31Cl2FN6O2 and a molecular weight of 633.56 g/mol. Its IUPAC name is (2'S,3S,3'R,6'S)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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 CID129028624
Molecular FormulaC33H31Cl2FN6O2
Molecular Weight633.56 g/mol
Exact Mass632.19
IUPAC Name(2'S,3S,3'R,6'S)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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
SMILESNCCNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C33H31Cl2FN6O2/c34-19-7-8-21-23(15-19)40-32(44)33(21)28(20-2-1-3-22(35)29(20)36)27-26(42(33)16-17-4-5-17)10-13-41-25-9-6-18(31(43)38-12-11-37)14-24(25)39-30(27)41/h1-3,6-9,14-15,17,26-28H,4-5,10-13,16,37H2,(H,38,43)(H,40,44)/t26-,27+,28-,33+/m0/s1
InChIKeyNZQIJRDYZYIKJK-UUZIFAJNSA-N
XLogP5.38
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.56
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2'S,3S,3'R,6'S)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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 129028624) is (2'S,3S,3'R,6'S)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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 NCCNC(=O)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)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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 NZQIJRDYZYIKJK-UUZIFAJNSA-N. The full InChI is InChI=1S/C33H31Cl2FN6O2/c34-19-7-8-21-23(15-19)40-32(44)33(21)28(20-2-1-3-22(35)29(20)36)27-26(42(33)16-17-4-5-17)10-13-41-25-9-6-18(31(43)38-12-11-37)14-24(25)39-30(27)41/h1-3,6-9,14-15,17,26-28H,4-5,10-13,16,37H2,(H,38,43)(H,40,44)/t26-,27+,28-,33+/m0/s1.
What are the key properties of (2'S,3S,3'R,6'S)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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 633.56 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'R,6'S)-N-(2-aminoethyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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 129028624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).