tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate

C29H31F3N8O4 — CID 172700966

About tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate

tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate (PubChem CID 172700966) has the molecular formula C29H31F3N8O4 and a molecular weight of 612.61 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate
• PubChem CID: 172700966
• Molecular Formula: C29H31F3N8O4
• Molecular Weight: 612.61 g/mol
• Exact Mass: 612.24
• IUPAC Name: tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate
• SMILES: Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(-c3cnn(C(=O)OC(C)(C)C)c3)c(N3CCCC3)nc2n1
• InChI: InChI=1S/C29H31F3N8O4/c1-16(18-10-20(29(30,31)32)12-21(11-18)40(42)43)34-24-23-13-22(19-14-33-39(15-19)27(41)44-28(3,4)5)26(38-8-6-7-9-38)37-25(23)36-17(2)35-24/h10-16H,6-9H2,1-5H3,(H,34,35,36,37)/t16-/m1/s1
• InChIKey: CYOGFFAYQGKDQG-MRXNPFEDSA-N
• XLogP: 6.68
• TPSA: 141.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate (CID 172700966) is tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate is Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(-c3cnn(C(=O)OC(C)(C)C)c3)c(N3CCCC3)nc2n1.

What is the InChIKey of tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate?

The InChIKey is CYOGFFAYQGKDQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H31F3N8O4/c1-16(18-10-20(29(30,31)32)12-21(11-18)40(42)43)34-24-23-13-22(19-14-33-39(15-19)27(41)44-28(3,4)5)26(38-8-6-7-9-38)37-25(23)36-17(2)35-24/h10-16H,6-9H2,1-5H3,(H,34,35,36,37)/t16-/m1/s1.

What are the key properties of tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate?

tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate has a molecular weight of 612.61 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-6-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 172700966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).