2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C21H26F3N7O3S — CID 155682263

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H26F3N7O3S/c22-21(23,24)13-8-15(10-16(9-13)35(33,34)31-6-1-2-7-31)28-19-17(18(26)32)11-27-20(29-19)30-5-3-4-14(25)12-30/h8-11,14H,1-7,12,25H2,(H2,26,32)(H,27,28,29)/t14-/m0/s1
InChIKeySWLUWNLRWCNTJW-AWEZNQCLSA-N
MW513.55 g/mol
LogP2.05
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 155682263) has the molecular formula C21H26F3N7O3S and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID155682263
Molecular FormulaC21H26F3N7O3S
Molecular Weight513.55 g/mol
Exact Mass513.18
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H26F3N7O3S/c22-21(23,24)13-8-15(10-16(9-13)35(33,34)31-6-1-2-7-31)28-19-17(18(26)32)11-27-20(29-19)30-5-3-4-14(25)12-30/h8-11,14H,1-7,12,25H2,(H2,26,32)(H,27,28,29)/t14-/m0/s1
InChIKeySWLUWNLRWCNTJW-AWEZNQCLSA-N
XLogP2.05
TPSA147.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(methylsulfamoyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 160692564
2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-dicyclopropylanilino)pyrimidine-5-carboxamide
CID 150859577
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 155682203
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(1-hydroxypropyl)anilino]pyrimidine-5-carboxamide
CID 155682210
tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate
CID 175082313
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(1,1-dioxothian-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 152615306
2-(3-aminopiperidin-1-yl)-4-[[2-(1,1-dioxothian-4-yl)-6-propan-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 175075145
[1-[5-carbamoyl-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidin-2-yl]piperidin-3-yl] carbamate
CID 175078836
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-oxo-7-propan-2-ylspiro[1H-indole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
CID 150749193
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(morpholine-4-carbonyl)-5-phenylanilino]pyrimidine-5-carboxamide
CID 150126446
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride
CID 155682141
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(3,3-dimethylmorpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 161175605

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 155682263) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is SWLUWNLRWCNTJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26F3N7O3S/c22-21(23,24)13-8-15(10-16(9-13)35(33,34)31-6-1-2-7-31)28-19-17(18(26)32)11-27-20(29-19)30-5-3-4-14(25)12-30/h8-11,14H,1-7,12,25H2,(H2,26,32)(H,27,28,29)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-pyrrolidin-1-ylsulfonyl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155682263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).