(2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide

C31H42F3N7O2 — CID 123910993

About (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide

(2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide (PubChem CID 123910993) has the molecular formula C31H42F3N7O2 and a molecular weight of 601.72 g/mol. Its IUPAC name is (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide
• PubChem CID: 123910993
• Molecular Formula: C31H42F3N7O2
• Molecular Weight: 601.72 g/mol
• Exact Mass: 601.34
• IUPAC Name: (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide
• SMILES: CC(C)NC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C31H42F3N7O2/c1-18(2)36-28(42)25-19-5-7-20(8-6-19)26(25)38-27-24(31(32,33)34)17-35-30(39-27)37-22-11-9-21(10-12-22)29(43)41(4)23-13-15-40(3)16-14-23/h9-12,17-20,23,25-26H,5-8,13-16H2,1-4H3,(H,36,42)(H2,35,37,38,39)/t19?,20?,25-,26-/m0/s1
• InChIKey: UOHFBOSQXMNFIT-TZNWWYNESA-N
• XLogP: 5.15
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.72
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide?

The IUPAC name of (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide (CID 123910993) is (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide.

What is the SMILES notation for (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide?

The canonical SMILES for (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide is CC(C)NC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide?

The InChIKey is UOHFBOSQXMNFIT-TZNWWYNESA-N. The full InChI is InChI=1S/C31H42F3N7O2/c1-18(2)36-28(42)25-19-5-7-20(8-6-19)26(25)38-27-24(31(32,33)34)17-35-30(39-27)37-22-11-9-21(10-12-22)29(43)41(4)23-13-15-40(3)16-14-23/h9-12,17-20,23,25-26H,5-8,13-16H2,1-4H3,(H,36,42)(H2,35,37,38,39)/t19?,20?,25-,26-/m0/s1.

What are the key properties of (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide?

(2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 601.72 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylbicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 123910993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).