(3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C23H31ClN4O2 — CID 120931090

IUPAC(3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N(Cc2ccc3c(c2)CCO3)C2CCCC2)cn1
InChIInChI=1S/C23H30N4O2.ClH/c1-26-15-18(11-25-26)20-12-24-13-21(20)23(28)27(19-4-2-3-5-19)14-16-6-7-22-17(10-16)8-9-29-22;/h6-7,10-11,15,19-21,24H,2-5,8-9,12-14H2,1H3;1H/t20-,21+;/m1./s1
InChIKeyYJIFRAOIOGEYPK-BHDTVMLSSA-N
MW430.98 g/mol
LogP3.05
Rot. Bonds5

About (3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120931090) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is (3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120931090
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name(3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N(Cc2ccc3c(c2)CCO3)C2CCCC2)cn1
InChIInChI=1S/C23H30N4O2.ClH/c1-26-15-18(11-25-26)20-12-24-13-21(20)23(28)27(19-4-2-3-5-19)14-16-6-7-22-17(10-16)8-9-29-22;/h6-7,10-11,15,19-21,24H,2-5,8-9,12-14H2,1H3;1H/t20-,21+;/m1./s1
InChIKeyYJIFRAOIOGEYPK-BHDTVMLSSA-N
XLogP3.05
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925133
(3R,4S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919863
N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110015662
(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930221
N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119318107
N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)acetamide
CID 71933671
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3S,4R)-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 166335762
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
3-amino-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)propanamide;hydrochloride
CID 119318097
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920374
(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921464

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120931090) is (3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N(Cc2ccc3c(c2)CCO3)C2CCCC2)cn1.
What is the InChIKey of (3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is YJIFRAOIOGEYPK-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H30N4O2.ClH/c1-26-15-18(11-25-26)20-12-24-13-21(20)23(28)27(19-4-2-3-5-19)14-16-6-7-22-17(10-16)8-9-29-22;/h6-7,10-11,15,19-21,24H,2-5,8-9,12-14H2,1H3;1H/t20-,21+;/m1./s1.
What are the key properties of (3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120931090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).