1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

C23H30F3N5O2 — CID 130285031

IUPAC1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESC[C@H](N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)n2)[C@@H](C)C1)C1CC1
InChIInChI=1S/C23H30F3N5O2/c1-13-11-17(28-14(2)15-3-4-15)7-10-20(13)31-12-19(21(27)32)22(30-31)29-16-5-8-18(9-6-16)33-23(24,25)26/h5-6,8-9,12-15,17,20,28H,3-4,7,10-11H2,1-2H3,(H2,27,32)(H,29,30)/t13-,14-,17-,20-/m0/s1
InChIKeyFABABCPQDAPKFQ-CXIBIASBSA-N
MW465.52 g/mol
LogP4.74
Rot. Bonds8

About 1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 130285031) has the molecular formula C23H30F3N5O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID130285031
Molecular FormulaC23H30F3N5O2
Molecular Weight465.52 g/mol
Exact Mass465.24
IUPAC Name1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESC[C@H](N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)n2)[C@@H](C)C1)C1CC1
InChIInChI=1S/C23H30F3N5O2/c1-13-11-17(28-14(2)15-3-4-15)7-10-20(13)31-12-19(21(27)32)22(30-31)29-16-5-8-18(9-6-16)33-23(24,25)26/h5-6,8-9,12-15,17,20,28H,3-4,7,10-11H2,1-2H3,(H2,27,32)(H,29,30)/t13-,14-,17-,20-/m0/s1
InChIKeyFABABCPQDAPKFQ-CXIBIASBSA-N
XLogP4.74
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N~2~-(1-Cyclopentyl-4-Oxo-4,7-Dihydro-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)-N-(4-Methoxyphenyl)-D-Alaninamide
CID 135566935
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
[5-Amino-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-piperidin-4-ylmethanone
CID 92570374
2-[(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N-(4-methoxyphenyl)acetamide
CID 136087044
N-(4-methoxyphenyl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 136087047
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
1-[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470788
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471215
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471431
1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471512
1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89471516

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (CID 130285031) is 1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is C[C@H](N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)(F)F)cc3)n2)[C@@H](C)C1)C1CC1.
What is the InChIKey of 1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is FABABCPQDAPKFQ-CXIBIASBSA-N. The full InChI is InChI=1S/C23H30F3N5O2/c1-13-11-17(28-14(2)15-3-4-15)7-10-20(13)31-12-19(21(27)32)22(30-31)29-16-5-8-18(9-6-16)33-23(24,25)26/h5-6,8-9,12-15,17,20,28H,3-4,7,10-11H2,1-2H3,(H2,27,32)(H,29,30)/t13-,14-,17-,20-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 465.52 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-4-[[(1S)-1-cyclopropylethyl]amino]-2-methylcyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 130285031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).