1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C29H29F6N7O2 — CID 175033510

IUPAC1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(F)cn4)C3)c(F)c2-n2cc(C(N)=O)c(C(F)(F)F)cc2=O)C[C@H](C)N1C
InChIInChI=1S/C29H29F6N7O2/c1-15-11-41(12-16(2)39(15)3)22-8-21(31)24(17-5-4-6-40(13-17)28-37-9-18(30)10-38-28)25(32)26(22)42-14-19(27(36)44)20(7-23(42)43)29(33,34)35/h5,7-10,14-16H,4,6,11-13H2,1-3H3,(H2,36,44)/t15-,16+
InChIKeyYROYASHPUMWUCJ-IYBDPMFKSA-N
MW621.59 g/mol
LogP3.98
Rot. Bonds5

About 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 175033510) has the molecular formula C29H29F6N7O2 and a molecular weight of 621.59 g/mol. Its IUPAC name is 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID175033510
Molecular FormulaC29H29F6N7O2
Molecular Weight621.59 g/mol
Exact Mass621.23
IUPAC Name1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(F)cn4)C3)c(F)c2-n2cc(C(N)=O)c(C(F)(F)F)cc2=O)C[C@H](C)N1C
InChIInChI=1S/C29H29F6N7O2/c1-15-11-41(12-16(2)39(15)3)22-8-21(31)24(17-5-4-6-40(13-17)28-37-9-18(30)10-38-28)25(32)26(22)42-14-19(27(36)44)20(7-23(42)43)29(33,34)35/h5,7-10,14-16H,4,6,11-13H2,1-3H3,(H2,36,44)/t15-,16+
InChIKeyYROYASHPUMWUCJ-IYBDPMFKSA-N
XLogP3.98
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 175033510) is 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(F)cn4)C3)c(F)c2-n2cc(C(N)=O)c(C(F)(F)F)cc2=O)C[C@H](C)N1C.
What is the InChIKey of 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is YROYASHPUMWUCJ-IYBDPMFKSA-N. The full InChI is InChI=1S/C29H29F6N7O2/c1-15-11-41(12-16(2)39(15)3)22-8-21(31)24(17-5-4-6-40(13-17)28-37-9-18(30)10-38-28)25(32)26(22)42-14-19(27(36)44)20(7-23(42)43)29(33,34)35/h5,7-10,14-16H,4,6,11-13H2,1-3H3,(H2,36,44)/t15-,16+.
What are the key properties of 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 621.59 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-3-[1-(5-fluoropyrimidin-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 175033510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).