N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C30H36F4N10O2S — CID 155688596

IUPACN-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4ccn(C)n4)C[C@H]3F)ncc2C(F)(F)F)cn1
InChIInChI=1S/C30H36F4N10O2S/c1-20-14-21(17-42-12-10-40(2)11-13-42)4-5-26(20)44-18-22(15-36-44)28-23(30(32,33)34)16-35-29(38-28)37-25-6-9-43(19-24(25)31)47(45,46)27-7-8-41(3)39-27/h4-5,7-8,14-16,18,24-25H,6,9-13,17,19H2,1-3H3,(H,35,37,38)/t24-,25+/m1/s1
InChIKeyHEXQVKMVJDWFPF-RPBOFIJWSA-N
MW676.75 g/mol
LogP3.35
Rot. Bonds8

About N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688596) has the molecular formula C30H36F4N10O2S and a molecular weight of 676.75 g/mol. Its IUPAC name is N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688596
Molecular FormulaC30H36F4N10O2S
Molecular Weight676.75 g/mol
Exact Mass676.27
IUPAC NameN-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4ccn(C)n4)C[C@H]3F)ncc2C(F)(F)F)cn1
InChIInChI=1S/C30H36F4N10O2S/c1-20-14-21(17-42-12-10-40(2)11-13-42)4-5-26(20)44-18-22(15-36-44)28-23(30(32,33)34)16-35-29(38-28)37-25-6-9-43(19-24(25)31)47(45,46)27-7-8-41(3)39-27/h4-5,7-8,14-16,18,24-25H,6,9-13,17,19H2,1-3H3,(H,35,37,38)/t24-,25+/m1/s1
InChIKeyHEXQVKMVJDWFPF-RPBOFIJWSA-N
XLogP3.35
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.75
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688596) is N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4ccn(C)n4)C[C@H]3F)ncc2C(F)(F)F)cn1.
What is the InChIKey of N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HEXQVKMVJDWFPF-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H36F4N10O2S/c1-20-14-21(17-42-12-10-40(2)11-13-42)4-5-26(20)44-18-22(15-36-44)28-23(30(32,33)34)16-35-29(38-28)37-25-6-9-43(19-24(25)31)47(45,46)27-7-8-41(3)39-27/h4-5,7-8,14-16,18,24-25H,6,9-13,17,19H2,1-3H3,(H,35,37,38)/t24-,25+/m1/s1.
What are the key properties of N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 676.75 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-fluoro-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).