(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide

C32H28Cl2FN5O3 — CID 130381068

About (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide

(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide (PubChem CID 130381068) has the molecular formula C32H28Cl2FN5O3 and a molecular weight of 620.51 g/mol. Its IUPAC name is (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide
• PubChem CID: 130381068
• Molecular Formula: C32H28Cl2FN5O3
• Molecular Weight: 620.51 g/mol
• Exact Mass: 619.16
• IUPAC Name: (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide
• SMILES: COc1cc2nn3c(c2cc1C#N)OC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@](C)(C(=O)Nc2cccc(Cl)c2)N1CC1CC1
• InChI: InChI=1S/C32H28Cl2FN5O3/c1-32(31(41)37-20-6-3-5-19(33)12-20)27(21-7-4-8-23(34)28(21)35)29-25(39(32)15-17-9-10-17)16-43-30-22-11-18(14-36)26(42-2)13-24(22)38-40(29)30/h3-8,11-13,17,25,27,29H,9-10,15-16H2,1-2H3,(H,37,41)/t25-,27-,29+,32+/m0/s1
• InChIKey: SHUGVQSPRDUZNE-JSENQENOSA-N
• XLogP: 6.57
• TPSA: 92.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide?

The IUPAC name of (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide (CID 130381068) is (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide.

What is the SMILES notation for (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide?

The canonical SMILES for (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide is COc1cc2nn3c(c2cc1C#N)OC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@](C)(C(=O)Nc2cccc(Cl)c2)N1CC1CC1.

What is the InChIKey of (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide?

The InChIKey is SHUGVQSPRDUZNE-JSENQENOSA-N. The full InChI is InChI=1S/C32H28Cl2FN5O3/c1-32(31(41)37-20-6-3-5-19(33)12-20)27(21-7-4-8-23(34)28(21)35)29-25(39(32)15-17-9-10-17)16-43-30-22-11-18(14-36)26(42-2)13-24(22)38-40(29)30/h3-8,11-13,17,25,27,29H,9-10,15-16H2,1-2H3,(H,37,41)/t25-,27-,29+,32+/m0/s1.

What are the key properties of (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide?

(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide has a molecular weight of 620.51 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide is sourced from PubChem (CID 130381068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).