(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C16H18BrFN4O — CID 120928577

IUPAC(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccc(Br)c(F)c2)cn1
InChIInChI=1S/C16H18BrFN4O/c1-22-9-11(6-21-22)12-7-19-8-13(12)16(23)20-5-10-2-3-14(17)15(18)4-10/h2-4,6,9,12-13,19H,5,7-8H2,1H3,(H,20,23)/t12-,13+/m1/s1
InChIKeyZVSVXWOMXPFFNS-OLZOCXBDSA-N
MW381.25 g/mol
LogP1.94
Rot. Bonds4

About (3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120928577) has the molecular formula C16H18BrFN4O and a molecular weight of 381.25 g/mol. Its IUPAC name is (3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120928577
Molecular FormulaC16H18BrFN4O
Molecular Weight381.25 g/mol
Exact Mass380.06
IUPAC Name(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccc(Br)c(F)c2)cn1
InChIInChI=1S/C16H18BrFN4O/c1-22-9-11(6-21-22)12-7-19-8-13(12)16(23)20-5-10-2-3-14(17)15(18)4-10/h2-4,6,9,12-13,19H,5,7-8H2,1H3,(H,20,23)/t12-,13+/m1/s1
InChIKeyZVSVXWOMXPFFNS-OLZOCXBDSA-N
XLogP1.94
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120928577) is (3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccc(Br)c(F)c2)cn1.
What is the InChIKey of (3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is ZVSVXWOMXPFFNS-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18BrFN4O/c1-22-9-11(6-21-22)12-7-19-8-13(12)16(23)20-5-10-2-3-14(17)15(18)4-10/h2-4,6,9,12-13,19H,5,7-8H2,1H3,(H,20,23)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 381.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120928577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).