(2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C62H75F2N11O7S — CID 169450220

About (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 169450220) has the molecular formula C62H75F2N11O7S and a molecular weight of 1156.41 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 169450220
• Molecular Formula: C62H75F2N11O7S
• Molecular Weight: 1156.41 g/mol
• Exact Mass: 1155.55
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4OCC4CCN(CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C62H75F2N11O7S/c1-10-50(78)72-27-28-73(38(5)32-72)57-44-30-46(64)53(69-58(44)75(61(81)70-57)54-37(4)20-23-65-52(54)36(2)3)51-45(63)13-11-14-48(51)82-34-41-21-25-71(26-22-41)24-12-15-49(77)68-56(62(7,8)9)60(80)74-33-43(76)29-47(74)59(79)66-31-40-16-18-42(19-17-40)55-39(6)67-35-83-55/h10-11,13-14,16-20,23,30,35-36,38,41,43,47,56,76H,1,12,15,21-22,24-29,31-34H2,2-9H3,(H,66,79)(H,68,77)/t38-,43+,47-,56+/m0/s1
• InChIKey: LRCAYGWAXRSIDX-ZNRZZSIMSA-N
• XLogP: 7.89
• TPSA: 208.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.41
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 169450220) is (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4OCC4CCN(CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LRCAYGWAXRSIDX-ZNRZZSIMSA-N. The full InChI is InChI=1S/C62H75F2N11O7S/c1-10-50(78)72-27-28-73(38(5)32-72)57-44-30-46(64)53(69-58(44)75(61(81)70-57)54-37(4)20-23-65-52(54)36(2)3)51-45(63)13-11-14-48(51)82-34-41-21-25-71(26-22-41)24-12-15-49(77)68-56(62(7,8)9)60(80)74-33-43(76)29-47(74)59(79)66-31-40-16-18-42(19-17-40)55-39(6)67-35-83-55/h10-11,13-14,16-20,23,30,35-36,38,41,43,47,56,76H,1,12,15,21-22,24-29,31-34H2,2-9H3,(H,66,79)(H,68,77)/t38-,43+,47-,56+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1156.41 g/mol, XLogP of 7.89, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]methyl]piperidin-1-yl]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169450220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).