[(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone

C21H21FN4O2 — CID 118879010

IUPAC[(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2C[C@@H](N)C[C@@H]2c2ccccc2F)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H21FN4O2/c1-28-20-8-13(6-7-16(20)14-10-24-25-11-14)21(27)26-12-15(23)9-19(26)17-4-2-3-5-18(17)22/h2-8,10-11,15,19H,9,12,23H2,1H3,(H,24,25)/t15-,19+/m0/s1
InChIKeyRNRNUGODTJKSIF-HNAYVOBHSA-N
MW380.42 g/mol
LogP3.14
Rot. Bonds4

About [(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone

[(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone (PubChem CID 118879010) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is [(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
PubChem CID118879010
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name[(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2C[C@@H](N)C[C@@H]2c2ccccc2F)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H21FN4O2/c1-28-20-8-13(6-7-16(20)14-10-24-25-11-14)21(27)26-12-15(23)9-19(26)17-4-2-3-5-18(17)22/h2-8,10-11,15,19H,9,12,23H2,1H3,(H,24,25)/t15-,19+/m0/s1
InChIKeyRNRNUGODTJKSIF-HNAYVOBHSA-N
XLogP3.14
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone?
The IUPAC name of [(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone (CID 118879010) is [(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone?
The canonical SMILES for [(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone is COc1cc(C(=O)N2C[C@@H](N)C[C@@H]2c2ccccc2F)ccc1-c1cn[nH]c1.
What is the InChIKey of [(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone?
The InChIKey is RNRNUGODTJKSIF-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-28-20-8-13(6-7-16(20)14-10-24-25-11-14)21(27)26-12-15(23)9-19(26)17-4-2-3-5-18(17)22/h2-8,10-11,15,19H,9,12,23H2,1H3,(H,24,25)/t15-,19+/m0/s1.
What are the key properties of [(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone?
[(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone has a molecular weight of 380.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-amino-2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 118879010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).