(2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide

C64H84F3N13O7 — CID 176947100

About (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide

(2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide (PubChem CID 176947100) has the molecular formula C64H84F3N13O7 and a molecular weight of 1204.45 g/mol. Its IUPAC name is (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide
• PubChem CID: 176947100
• Molecular Formula: C64H84F3N13O7
• Molecular Weight: 1204.45 g/mol
• Exact Mass: 1203.66
• IUPAC Name: (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C3CCCC3)C3CCC4(C3)CN(C(=O)n3ncc(C#N)n3)C4C3CCC3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C64H84F3N13O7/c1-39(85-4)55-49(28-46(34-69-55)75-23-21-74(22-24-75)44-14-15-44)56-50-31-62(2,3)38-87-60(83)51-13-8-20-79(73-51)59(82)52(29-47-35-76(25-26-86-47)45-16-17-53(48(50)27-45)77(56)37-64(65,66)67)71-58(81)54(40-9-5-6-10-40)42-18-19-63(30-42)36-78(57(63)41-11-7-12-41)61(84)80-70-33-43(32-68)72-80/h16-17,27-28,33-34,39-42,44,47,51-52,54,57,73H,5-15,18-26,29-31,35-38H2,1-4H3,(H,71,81)/t39-,42?,47-,51-,52-,54+,57?,63?/m0/s1
• InChIKey: GZRDOMLRDCDXOV-RNZDLKGMSA-N
• XLogP: 8.17
• TPSA: 208.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.45
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide?

The IUPAC name of (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide (CID 176947100) is (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide.

What is the SMILES notation for (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide?

The canonical SMILES for (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C3CCCC3)C3CCC4(C3)CN(C(=O)n3ncc(C#N)n3)C4C3CCC3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide?

The InChIKey is GZRDOMLRDCDXOV-RNZDLKGMSA-N. The full InChI is InChI=1S/C64H84F3N13O7/c1-39(85-4)55-49(28-46(34-69-55)75-23-21-74(22-24-75)44-14-15-44)56-50-31-62(2,3)38-87-60(83)51-13-8-20-79(73-51)59(82)52(29-47-35-76(25-26-86-47)45-16-17-53(48(50)27-45)77(56)37-64(65,66)67)71-58(81)54(40-9-5-6-10-40)42-18-19-63(30-42)36-78(57(63)41-11-7-12-41)61(84)80-70-33-43(32-68)72-80/h16-17,27-28,33-34,39-42,44,47,51-52,54,57,73H,5-15,18-26,29-31,35-38H2,1-4H3,(H,71,81)/t39-,42?,47-,51-,52-,54+,57?,63?/m0/s1.

What are the key properties of (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide?

(2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide has a molecular weight of 1204.45 g/mol, XLogP of 8.17, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(4-cyanotriazole-2-carbonyl)-3-cyclobutyl-2-azaspiro[3.4]octan-6-yl]-2-cyclopentyl-N-[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]acetamide is sourced from PubChem (CID 176947100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).