N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C32H42F3N11O2S — CID 155765480

IUPACN-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C(C)C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C(F)(F)F)cn1
InChIInChI=1S/C32H42F3N11O2S/c1-21(2)44-12-10-43(11-13-44)18-25-6-7-28(23(4)39-25)46-17-24(14-38-46)30-26(32(33,34)35)15-36-31(41-30)40-27-8-9-45(16-22(27)3)49(47,48)29-19-42(5)20-37-29/h6-7,14-15,17,19-22,27H,8-13,16,18H2,1-5H3,(H,36,40,41)/t22-,27+/m1/s1
InChIKeyXVRAORCBKPPMCE-AMGIVPHBSA-N
MW701.82 g/mol
LogP3.82
Rot. Bonds9

About N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155765480) has the molecular formula C32H42F3N11O2S and a molecular weight of 701.82 g/mol. Its IUPAC name is N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155765480
Molecular FormulaC32H42F3N11O2S
Molecular Weight701.82 g/mol
Exact Mass701.32
IUPAC NameN-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C(C)C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C(F)(F)F)cn1
InChIInChI=1S/C32H42F3N11O2S/c1-21(2)44-12-10-43(11-13-44)18-25-6-7-28(23(4)39-25)46-17-24(14-38-46)30-26(32(33,34)35)15-36-31(41-30)40-27-8-9-45(16-22(27)3)49(47,48)29-19-42(5)20-37-29/h6-7,14-15,17,19-22,27H,8-13,16,18H2,1-5H3,(H,36,40,41)/t22-,27+/m1/s1
InChIKeyXVRAORCBKPPMCE-AMGIVPHBSA-N
XLogP3.82
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]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-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155765480) is N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(CN2CCN(C(C)C)CC2)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C(F)(F)F)cn1.
What is the InChIKey of N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is XVRAORCBKPPMCE-AMGIVPHBSA-N. The full InChI is InChI=1S/C32H42F3N11O2S/c1-21(2)44-12-10-43(11-13-44)18-25-6-7-28(23(4)39-25)46-17-24(14-38-46)30-26(32(33,34)35)15-36-31(41-30)40-27-8-9-45(16-22(27)3)49(47,48)29-19-42(5)20-37-29/h6-7,14-15,17,19-22,27H,8-13,16,18H2,1-5H3,(H,36,40,41)/t22-,27+/m1/s1.
What are the key properties of N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 701.82 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155765480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).