1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

C22H29F3N6O — CID 130285943

IUPAC1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESCC1CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(C(F)(F)F)cc4)n3)[C@@H](CN)C2)C1
InChIInChI=1S/C22H29F3N6O/c1-13-10-30(11-13)17-6-7-19(14(8-17)9-26)31-12-18(20(27)32)21(29-31)28-16-4-2-15(3-5-16)22(23,24)25/h2-5,12-14,17,19H,6-11,26H2,1H3,(H2,27,32)(H,28,29)/t14-,17+,19+/m1/s1
InChIKeyJOLASBJTLRYGNP-LJHODMEESA-N
MW450.51 g/mol
LogP3.36
Rot. Bonds6

About 1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (PubChem CID 130285943) has the molecular formula C22H29F3N6O and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
PubChem CID130285943
Molecular FormulaC22H29F3N6O
Molecular Weight450.51 g/mol
Exact Mass450.24
IUPAC Name1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESCC1CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(C(F)(F)F)cc4)n3)[C@@H](CN)C2)C1
InChIInChI=1S/C22H29F3N6O/c1-13-10-30(11-13)17-6-7-19(14(8-17)9-26)31-12-18(20(27)32)21(29-31)28-16-4-2-15(3-5-16)22(23,24)25/h2-5,12-14,17,19H,6-11,26H2,1H3,(H2,27,32)(H,28,29)/t14-,17+,19+/m1/s1
InChIKeyJOLASBJTLRYGNP-LJHODMEESA-N
XLogP3.36
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-cyano-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 71536655
1-[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-methylcyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285438
1-[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464325
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 78090774
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506866
1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90367286
1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide
CID 130286467
1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide
CID 123555588
1-[(1S,2S,4S)-2-amino-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130286077
2-[4-[[1-[(1S,2S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 89471153
1-[(3R,4R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90343674
1-[(3R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90348943

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (CID 130285943) is 1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is CC1CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(C(F)(F)F)cc4)n3)[C@@H](CN)C2)C1.
What is the InChIKey of 1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The InChIKey is JOLASBJTLRYGNP-LJHODMEESA-N. The full InChI is InChI=1S/C22H29F3N6O/c1-13-10-30(11-13)17-6-7-19(14(8-17)9-26)31-12-18(20(27)32)21(29-31)28-16-4-2-15(3-5-16)22(23,24)25/h2-5,12-14,17,19H,6-11,26H2,1H3,(H2,27,32)(H,28,29)/t14-,17+,19+/m1/s1.
What are the key properties of 1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 130285943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).