(2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide

C29H38N4O — CID 46880349

IUPAC(2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(C)C)cc1
InChIInChI=1S/C29H38N4O/c1-6-33-26-18-19-32(28(29(34)30-5)24-10-8-7-9-11-24)25(27(26)21(4)31-33)17-14-22-12-15-23(16-13-22)20(2)3/h7-13,15-16,20,25,28H,6,14,17-19H2,1-5H3,(H,30,34)/t25-,28+/m0/s1
InChIKeyIGOJZIQKSMEGBM-LBNVMWSVSA-N
MW458.65 g/mol
LogP5.35
Rot. Bonds8

About (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide

(2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide (PubChem CID 46880349) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
PubChem CID46880349
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC Name(2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
SMILESCCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(C)C)cc1
InChIInChI=1S/C29H38N4O/c1-6-33-26-18-19-32(28(29(34)30-5)24-10-8-7-9-11-24)25(27(26)21(4)31-33)17-14-22-12-15-23(16-13-22)20(2)3/h7-13,15-16,20,25,28H,6,14,17-19H2,1-5H3,(H,30,34)/t25-,28+/m0/s1
InChIKeyIGOJZIQKSMEGBM-LBNVMWSVSA-N
XLogP5.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide (CID 46880349) is (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide is CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(C)C)cc1.
What is the InChIKey of (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
The InChIKey is IGOJZIQKSMEGBM-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H38N4O/c1-6-33-26-18-19-32(28(29(34)30-5)24-10-8-7-9-11-24)25(27(26)21(4)31-33)17-14-22-12-15-23(16-13-22)20(2)3/h7-13,15-16,20,25,28H,6,14,17-19H2,1-5H3,(H,30,34)/t25-,28+/m0/s1.
What are the key properties of (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide?
(2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide has a molecular weight of 458.65 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-1-ethyl-3-methyl-4-[2-(4-propan-2-ylphenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 46880349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).