1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide

C52H67ClF3N9O8S — CID 176801996

About 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide

1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (PubChem CID 176801996) has the molecular formula C52H67ClF3N9O8S and a molecular weight of 1070.68 g/mol. Its IUPAC name is 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide
• PubChem CID: 176801996
• Molecular Formula: C52H67ClF3N9O8S
• Molecular Weight: 1070.68 g/mol
• Exact Mass: 1069.45
• IUPAC Name: 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide
• SMILES: CCn1c(-c2cc(N3CCOCC3)cnc2[C@H](C)OC)c2c3cc(c(F)cc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1(F)CCN(C(=O)[C@H](F)Cl)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H67ClF3N9O8S/c1-9-64-40-23-36(54)33-22-32(40)35(44(64)34-21-31(62-17-19-72-20-18-62)26-57-42(34)30(4)71-8)25-51(5,6)28-73-49(69)37-11-10-14-65(60-37)47(67)38(24-41-58-39(33)27-74-41)59-46(66)43(29(2)3)61(7)50(70)52(56)12-15-63(16-13-52)48(68)45(53)55/h21-23,26-27,29-30,37-38,43,45,60H,9-20,24-25,28H2,1-8H3,(H,59,66)/t30-,37-,38-,43-,45-/m0/s1
• InChIKey: LZTVUXGWFWKPGS-IFLRRLFXSA-N
• XLogP: 6.53
• TPSA: 180.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (CID 176801996) is 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide is CCn1c(-c2cc(N3CCOCC3)cnc2[C@H](C)OC)c2c3cc(c(F)cc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1(F)CCN(C(=O)[C@H](F)Cl)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide?

The InChIKey is LZTVUXGWFWKPGS-IFLRRLFXSA-N. The full InChI is InChI=1S/C52H67ClF3N9O8S/c1-9-64-40-23-36(54)33-22-32(40)35(44(64)34-21-31(62-17-19-72-20-18-62)26-57-42(34)30(4)71-8)25-51(5,6)28-73-49(69)37-11-10-14-65(60-37)47(67)38(24-41-58-39(33)27-74-41)59-46(66)43(29(2)3)61(7)50(70)52(56)12-15-63(16-13-52)48(68)45(53)55/h21-23,26-27,29-30,37-38,43,45,60H,9-20,24-25,28H2,1-8H3,(H,59,66)/t30-,37-,38-,43-,45-/m0/s1.

What are the key properties of 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide?

1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide has a molecular weight of 1070.68 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-chloro-2-fluoroacetyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 176801996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).