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

C28H35F3N10O2S — CID 155688451

IUPACN-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CNC(C)C)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C(F)(F)F)cn1
InChIInChI=1S/C28H35F3N10O2S/c1-17(2)32-11-21-6-7-24(19(4)36-21)41-14-20(10-35-41)26-22(28(29,30)31)12-33-27(38-26)37-23-8-9-40(13-18(23)3)44(42,43)25-15-39(5)16-34-25/h6-7,10,12,14-18,23,32H,8-9,11,13H2,1-5H3,(H,33,37,38)/t18-,23+/m1/s1
InChIKeyWOVODVPBGZCMBE-JPYJTQIMSA-N
MW632.72 g/mol
LogP3.79
Rot. Bonds9

About N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)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-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688451) has the molecular formula C28H35F3N10O2S and a molecular weight of 632.72 g/mol. Its IUPAC name is N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)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-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688451
Molecular FormulaC28H35F3N10O2S
Molecular Weight632.72 g/mol
Exact Mass632.26
IUPAC NameN-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CNC(C)C)ccc1-n1cc(-c2nc(N[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@H]3C)ncc2C(F)(F)F)cn1
InChIInChI=1S/C28H35F3N10O2S/c1-17(2)32-11-21-6-7-24(19(4)36-21)41-14-20(10-35-41)26-22(28(29,30)31)12-33-27(38-26)37-23-8-9-40(13-18(23)3)44(42,43)25-15-39(5)16-34-25/h6-7,10,12,14-18,23,32H,8-9,11,13H2,1-5H3,(H,33,37,38)/t18-,23+/m1/s1
InChIKeyWOVODVPBGZCMBE-JPYJTQIMSA-N
XLogP3.79
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)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-[(propan-2-ylamino)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-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688451) is N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)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-[(propan-2-ylamino)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-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(CNC(C)C)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-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WOVODVPBGZCMBE-JPYJTQIMSA-N. The full InChI is InChI=1S/C28H35F3N10O2S/c1-17(2)32-11-21-6-7-24(19(4)36-21)41-14-20(10-35-41)26-22(28(29,30)31)12-33-27(38-26)37-23-8-9-40(13-18(23)3)44(42,43)25-15-39(5)16-34-25/h6-7,10,12,14-18,23,32H,8-9,11,13H2,1-5H3,(H,33,37,38)/t18-,23+/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-[(propan-2-ylamino)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-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 632.72 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).