5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine

C27H30F5N9O — CID 155376120

IUPAC5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
SMILESCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)c(F)c(N2CCOC[C@H]2C)n1
InChIInChI=1S/C27H30F5N9O/c1-14-13-42-11-10-39(14)24-21(29)22(20-15(2)38-41(23(20)27(30,31)32)17-6-8-34-9-7-17)36-26(37-24)40-19-5-4-16(28)12-18(19)35-25(40)33-3/h4-5,12,14,17,34H,6-11,13H2,1-3H3,(H,33,35)/t14-/m1/s1
InChIKeyKVIAITQLQPEQJT-CQSZACIVSA-N
MW591.59 g/mol
LogP4.48
Rot. Bonds5

About 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine

5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine (PubChem CID 155376120) has the molecular formula C27H30F5N9O and a molecular weight of 591.59 g/mol. Its IUPAC name is 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
PubChem CID155376120
Molecular FormulaC27H30F5N9O
Molecular Weight591.59 g/mol
Exact Mass591.25
IUPAC Name5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
SMILESCNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)c(F)c(N2CCOC[C@H]2C)n1
InChIInChI=1S/C27H30F5N9O/c1-14-13-42-11-10-39(14)24-21(29)22(20-15(2)38-41(23(20)27(30,31)32)17-6-8-34-9-7-17)36-26(37-24)40-19-5-4-16(28)12-18(19)35-25(40)33-3/h4-5,12,14,17,34H,6-11,13H2,1-3H3,(H,33,35)/t14-/m1/s1
InChIKeyKVIAITQLQPEQJT-CQSZACIVSA-N
XLogP4.48
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine 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 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?
The IUPAC name of 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine (CID 155376120) is 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine.
What is the SMILES notation for 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?
The canonical SMILES for 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine is CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)c(F)c(N2CCOC[C@H]2C)n1.
What is the InChIKey of 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?
The InChIKey is KVIAITQLQPEQJT-CQSZACIVSA-N. The full InChI is InChI=1S/C27H30F5N9O/c1-14-13-42-11-10-39(14)24-21(29)22(20-15(2)38-41(23(20)27(30,31)32)17-6-8-34-9-7-17)36-26(37-24)40-19-5-4-16(28)12-18(19)35-25(40)33-3/h4-5,12,14,17,34H,6-11,13H2,1-3H3,(H,33,35)/t14-/m1/s1.
What are the key properties of 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?
5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine has a molecular weight of 591.59 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[5-fluoro-4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine is sourced from PubChem (CID 155376120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).