4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide

C21H20ClF2N5O3 — CID 118045026

IUPAC4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide
SMILESN[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@@H]1O
InChIInChI=1S/C21H20ClF2N5O3/c22-21(23,24)32-14-4-2-13(3-5-14)27-20(31)12-1-6-18(29-10-16(25)19(30)11-29)15(9-12)17-7-8-26-28-17/h1-9,16,19,30H,10-11,25H2,(H,26,28)(H,27,31)/t16-,19-/m0/s1
InChIKeyWJJBFLJOSVQWDJ-LPHOPBHVSA-N
MW463.87 g/mol
LogP3.01
Rot. Bonds6

About 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide

4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide (PubChem CID 118045026) has the molecular formula C21H20ClF2N5O3 and a molecular weight of 463.87 g/mol. Its IUPAC name is 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide
PubChem CID118045026
Molecular FormulaC21H20ClF2N5O3
Molecular Weight463.87 g/mol
Exact Mass463.12
IUPAC Name4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide
SMILESN[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@@H]1O
InChIInChI=1S/C21H20ClF2N5O3/c22-21(23,24)32-14-4-2-13(3-5-14)27-20(31)12-1-6-18(29-10-16(25)19(30)11-29)15(9-12)17-7-8-26-28-17/h1-9,16,19,30H,10-11,25H2,(H,26,28)(H,27,31)/t16-,19-/m0/s1
InChIKeyWJJBFLJOSVQWDJ-LPHOPBHVSA-N
XLogP3.01
TPSA116.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide (CID 118045026) is 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide is N[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@@H]1O.
What is the InChIKey of 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The InChIKey is WJJBFLJOSVQWDJ-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H20ClF2N5O3/c22-21(23,24)32-14-4-2-13(3-5-14)27-20(31)12-1-6-18(29-10-16(25)19(30)11-29)15(9-12)17-7-8-26-28-17/h1-9,16,19,30H,10-11,25H2,(H,26,28)(H,27,31)/t16-,19-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide has a molecular weight of 463.87 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 118045026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).