(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C17H22N6O3 — CID 120931895

IUPAC(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1NC(N)=O
InChIInChI=1S/C17H22N6O3/c1-23-9-10(6-20-23)12-7-19-8-13(12)16(24)21-11-3-4-14(22-17(18)25)15(5-11)26-2/h3-6,9,12-13,19H,7-8H2,1-2H3,(H,21,24)(H3,18,22,25)/t12-,13+/m1/s1
InChIKeySSFMBEOVROPTOS-OLZOCXBDSA-N
MW358.40 g/mol
LogP0.86
Rot. Bonds5

About (3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120931895) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120931895
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1NC(N)=O
InChIInChI=1S/C17H22N6O3/c1-23-9-10(6-20-23)12-7-19-8-13(12)16(24)21-11-3-4-14(22-17(18)25)15(5-11)26-2/h3-6,9,12-13,19H,7-8H2,1-2H3,(H,21,24)(H3,18,22,25)/t12-,13+/m1/s1
InChIKeySSFMBEOVROPTOS-OLZOCXBDSA-N
XLogP0.86
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924278
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 120917142
(3R,4S)-N-(2-methoxy-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917529
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922496
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918124
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-(9H-fluoren-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120918242
(3R,4S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917858

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120931895) is (3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1NC(N)=O.
What is the InChIKey of (3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is SSFMBEOVROPTOS-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-23-9-10(6-20-23)12-7-19-8-13(12)16(24)21-11-3-4-14(22-17(18)25)15(5-11)26-2/h3-6,9,12-13,19H,7-8H2,1-2H3,(H,21,24)(H3,18,22,25)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120931895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).