(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C22H29ClN4O3 — CID 120920374

IUPAC(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)cn1
InChIInChI=1S/C22H28N4O3.ClH/c1-26-14-15(11-24-26)17-12-23-13-18(17)21(27)25-22(6-2-3-7-22)16-4-5-19-20(10-16)29-9-8-28-19;/h4-5,10-11,14,17-18,23H,2-3,6-9,12-13H2,1H3,(H,25,27);1H/t17-,18+;/m1./s1
InChIKeyXPWDZZUMJULZGV-URBRKQAFSA-N
MW432.95 g/mol
LogP2.50
Rot. Bonds4

About (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120920374) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120920374
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)cn1
InChIInChI=1S/C22H28N4O3.ClH/c1-26-14-15(11-24-26)17-12-23-13-18(17)21(27)25-22(6-2-3-7-22)16-4-5-19-20(10-16)29-9-8-28-19;/h4-5,10-11,14,17-18,23H,2-3,6-9,12-13H2,1H3,(H,25,27);1H/t17-,18+;/m1./s1
InChIKeyXPWDZZUMJULZGV-URBRKQAFSA-N
XLogP2.50
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[1-(4-chlorophenyl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929712
(3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930692
(3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929172
(3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929710
(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930221
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926853
(3R,4S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918491
(3R,4S)-N-[(1-ethylcyclopentyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936251
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 120920463
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclobutyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120920625
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-propylcyclobutyl)methyl]pyrrolidine-3-carboxamide
CID 120937441
(3R,4S)-N-cyclobutyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924751

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120920374) is (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)cn1.
What is the InChIKey of (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is XPWDZZUMJULZGV-URBRKQAFSA-N. The full InChI is InChI=1S/C22H28N4O3.ClH/c1-26-14-15(11-24-26)17-12-23-13-18(17)21(27)25-22(6-2-3-7-22)16-4-5-19-20(10-16)29-9-8-28-19;/h4-5,10-11,14,17-18,23H,2-3,6-9,12-13H2,1H3,(H,25,27);1H/t17-,18+;/m1./s1.
What are the key properties of (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120920374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).