N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C25H29F4N7O2S — CID 155688483

IUPACN-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCNCc1ccc(-n2cc(-c3nc(N[C@H]4CCN(S(=O)(=O)C5CC5)C[C@H]4F)ncc3C(F)(F)F)cn2)c(C)c1
InChIInChI=1S/C25H29F4N7O2S/c1-15-9-16(10-30-2)3-6-22(15)36-13-17(11-32-36)23-19(25(27,28)29)12-31-24(34-23)33-21-7-8-35(14-20(21)26)39(37,38)18-4-5-18/h3,6,9,11-13,18,20-21,30H,4-5,7-8,10,14H2,1-2H3,(H,31,33,34)/t20-,21+/m1/s1
InChIKeyGYYLCYUJCIIJBM-RTWAWAEBSA-N
MW567.61 g/mol
LogP3.69
Rot. Bonds8

About N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688483) has the molecular formula C25H29F4N7O2S and a molecular weight of 567.61 g/mol. Its IUPAC name is N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688483
Molecular FormulaC25H29F4N7O2S
Molecular Weight567.61 g/mol
Exact Mass567.20
IUPAC NameN-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCNCc1ccc(-n2cc(-c3nc(N[C@H]4CCN(S(=O)(=O)C5CC5)C[C@H]4F)ncc3C(F)(F)F)cn2)c(C)c1
InChIInChI=1S/C25H29F4N7O2S/c1-15-9-16(10-30-2)3-6-22(15)36-13-17(11-32-36)23-19(25(27,28)29)12-31-24(34-23)33-21-7-8-35(14-20(21)26)39(37,38)18-4-5-18/h3,6,9,11-13,18,20-21,30H,4-5,7-8,10,14H2,1-2H3,(H,31,33,34)/t20-,21+/m1/s1
InChIKeyGYYLCYUJCIIJBM-RTWAWAEBSA-N
XLogP3.69
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688483) is N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CNCc1ccc(-n2cc(-c3nc(N[C@H]4CCN(S(=O)(=O)C5CC5)C[C@H]4F)ncc3C(F)(F)F)cn2)c(C)c1.
What is the InChIKey of N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is GYYLCYUJCIIJBM-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H29F4N7O2S/c1-15-9-16(10-30-2)3-6-22(15)36-13-17(11-32-36)23-19(25(27,28)29)12-31-24(34-23)33-21-7-8-35(14-20(21)26)39(37,38)18-4-5-18/h3,6,9,11-13,18,20-21,30H,4-5,7-8,10,14H2,1-2H3,(H,31,33,34)/t20-,21+/m1/s1.
What are the key properties of N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 567.61 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]-4-[1-[2-methyl-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).