4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide

C25H29F2N7O3 — CID 175758732

IUPAC4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(C)(F)F)c2)c2cc(C(=O)N(C)C)c(N3CCCC3)nc2n1
InChIInChI=1S/C25H29F2N7O3/c1-14(16-10-17(25(3,26)27)12-18(11-16)34(36)37)28-21-19-13-20(24(35)32(4)5)23(33-8-6-7-9-33)31-22(19)30-15(2)29-21/h10-14H,6-9H2,1-5H3,(H,28,29,30,31)/t14-/m1/s1
InChIKeyZULMNMPLCBAUGQ-CQSZACIVSA-N
MW513.55 g/mol
LogP4.83
Rot. Bonds7

About 4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide

4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 175758732) has the molecular formula C25H29F2N7O3 and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID175758732
Molecular FormulaC25H29F2N7O3
Molecular Weight513.55 g/mol
Exact Mass513.23
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(C)(F)F)c2)c2cc(C(=O)N(C)C)c(N3CCCC3)nc2n1
InChIInChI=1S/C25H29F2N7O3/c1-14(16-10-17(25(3,26)27)12-18(11-16)34(36)37)28-21-19-13-20(24(35)32(4)5)23(33-8-6-7-9-33)31-22(19)30-15(2)29-21/h10-14H,6-9H2,1-5H3,(H,28,29,30,31)/t14-/m1/s1
InChIKeyZULMNMPLCBAUGQ-CQSZACIVSA-N
XLogP4.83
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide (CID 175758732) is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(C)(F)F)c2)c2cc(C(=O)N(C)C)c(N3CCCC3)nc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZULMNMPLCBAUGQ-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29F2N7O3/c1-14(16-10-17(25(3,26)27)12-18(11-16)34(36)37)28-21-19-13-20(24(35)32(4)5)23(33-8-6-7-9-33)31-22(19)30-15(2)29-21/h10-14H,6-9H2,1-5H3,(H,28,29,30,31)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide?
4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-5-nitrophenyl]ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 175758732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).