cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide

C23H28F3N5O2 — CID 156779839

IUPACcis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(C(F)(F)F)cn2)C1
InChIInChI=1S/C23H28F3N5O2/c1-13(32)29-15-6-4-5-14(7-15)21(33)30-20-8-16(18(11-27-20)23(24,25)26)17-10-28-31-12-22(2,3)9-19(17)31/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,29,32)(H,27,30,33)/t14-,15+/m0/s1
InChIKeyRVGCEUKCMYRMSF-LSDHHAIUSA-N
MW463.50 g/mol
LogP4.18
Rot. Bonds4

About cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide

cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 156779839) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID156779839
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Namecis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(C(F)(F)F)cn2)C1
InChIInChI=1S/C23H28F3N5O2/c1-13(32)29-15-6-4-5-14(7-15)21(33)30-20-8-16(18(11-27-20)23(24,25)26)17-10-28-31-12-22(2,3)9-19(17)31/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,29,32)(H,27,30,33)/t14-,15+/m0/s1
InChIKeyRVGCEUKCMYRMSF-LSDHHAIUSA-N
XLogP4.18
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

3-acetamido-N-[6-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)pyrimidin-4-yl]cyclohexane-1-carboxamide
CID 175470554
(3R)-N-[(3S)-3-[[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]carbamoyl]cyclohexyl]oxolane-3-carboxamide
CID 138510420
3-acetamido-N-[5-methyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470632
(1S)-3-acetamido-N-[5-chloro-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470626
1-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-N,6,6-trimethyl-5,7-dihydropyrrolizine-3-carboxamide
CID 166848870
N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-methyl-2-pyridinyl]acetamide
CID 138510377
cis-(1S,3R)-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 156779883
cis-(1S,3R)-3-acetamido-N-[5-chloro-4-[3-[(1R)-1-hydroxyethyl]-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl]-2-pyridinyl]cyclohexane-1-carboxamide
CID 156779861
3-[2-[[(1S,3R)-3-acetamidocyclohexanecarbonyl]amino]-5-chloro-4-pyridinyl]-6,6-dimethyl-5,7-dihydropyrrolizine-1-carboxamide
CID 166848900
(1R)-3-acetamido-N-[5-chloro-4-(6-hydroxy-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470617
3-acetamido-N-[5-chloro-4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470627
(3aR,6aS)-2-[(2R)-2-aminopropanoyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxamide
CID 156779846

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide (CID 156779839) is cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide is CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(C(F)(F)F)cn2)C1.
What is the InChIKey of cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is RVGCEUKCMYRMSF-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-13(32)29-15-6-4-5-14(7-15)21(33)30-20-8-16(18(11-27-20)23(24,25)26)17-10-28-31-12-22(2,3)9-19(17)31/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,29,32)(H,27,30,33)/t14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-acetamido-N-[4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 156779839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).