N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide

C30H28F3N7O2 — CID 164818188

IUPACN-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1cc(-c2ccc(N3C[C@@H]4CC(C)(NC(=O)c5ncccc5C(F)(F)F)C[C@@H]4C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C30H28F3N7O2/c1-3-42-22-9-23(27-21(12-34)14-37-40(27)17-22)18-6-7-25(36-13-18)39-15-19-10-29(2,11-20(19)16-39)38-28(41)26-24(30(31,32)33)5-4-8-35-26/h4-9,13-14,17,19-20H,3,10-11,15-16H2,1-2H3,(H,38,41)/t19-,20+,29?
InChIKeyXDUQDSZPUNDSMK-WVTGSOKESA-N
MW575.60 g/mol
LogP5.12
Rot. Bonds6

About N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide

N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164818188) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164818188
Molecular FormulaC30H28F3N7O2
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC NameN-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1cc(-c2ccc(N3C[C@@H]4CC(C)(NC(=O)c5ncccc5C(F)(F)F)C[C@@H]4C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C30H28F3N7O2/c1-3-42-22-9-23(27-21(12-34)14-37-40(27)17-22)18-6-7-25(36-13-18)39-15-19-10-29(2,11-20(19)16-39)38-28(41)26-24(30(31,32)33)5-4-8-35-26/h4-9,13-14,17,19-20H,3,10-11,15-16H2,1-2H3,(H,38,41)/t19-,20+,29?
InChIKeyXDUQDSZPUNDSMK-WVTGSOKESA-N
XLogP5.12
TPSA108.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

6-ethoxy-4-[6-[6-(2-methoxyethoxy)-3-azabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134435654
N-[(3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-chloropyridine-2-carboxamide
CID 155388117
N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-yl]-3-fluoropyridine-2-carboxamide
CID 134436419
6-ethoxy-4-[6-[(1S,6R)-6-pyrimidin-2-yloxy-3-azabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 152945441
3-chloro-N-[[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
CID 134497168
N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 134435510
[(3R,5S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]-methylcarbamic acid
CID 134497008
ethyl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate
CID 134436093
3-chloro-N-[2-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 146322566
4-[6-[4-[2-(3-cyano-2-pyridinyl)-2-oxoethyl]-4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 147012489
3-chloro-N-[1-[5-[3-cyano-6-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]pyridine-2-carboxamide
CID 134435978
1-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-methylpiperidin-4-yl]-3-prop-2-ynylurea
CID 146667825

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide (CID 164818188) is N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide is CCOc1cc(-c2ccc(N3C[C@@H]4CC(C)(NC(=O)c5ncccc5C(F)(F)F)C[C@@H]4C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XDUQDSZPUNDSMK-WVTGSOKESA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-3-42-22-9-23(27-21(12-34)14-37-40(27)17-22)18-6-7-25(36-13-18)39-15-19-10-29(2,11-20(19)16-39)38-28(41)26-24(30(31,32)33)5-4-8-35-26/h4-9,13-14,17,19-20H,3,10-11,15-16H2,1-2H3,(H,38,41)/t19-,20+,29?.
What are the key properties of N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 575.60 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-2-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164818188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).