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

C22H22ClF2N5O3 — CID 121474333

IUPAC4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide
SMILESNC[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@H]1O
InChIInChI=1S/C22H22ClF2N5O3/c23-22(24,25)33-16-4-2-15(3-5-16)28-21(32)13-1-6-19(17(9-13)18-7-8-27-29-18)30-11-14(10-26)20(31)12-30/h1-9,14,20,31H,10-12,26H2,(H,27,29)(H,28,32)/t14-,20+/m0/s1
InChIKeyNSRZYUXDXJGPCO-VBKZILBWSA-N
MW477.90 g/mol
LogP3.25
Rot. Bonds7

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

4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide (PubChem CID 121474333) has the molecular formula C22H22ClF2N5O3 and a molecular weight of 477.90 g/mol. Its IUPAC name is 4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide
PubChem CID121474333
Molecular FormulaC22H22ClF2N5O3
Molecular Weight477.90 g/mol
Exact Mass477.14
IUPAC Name4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide
SMILESNC[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@H]1O
InChIInChI=1S/C22H22ClF2N5O3/c23-22(24,25)33-16-4-2-15(3-5-16)28-21(32)13-1-6-19(17(9-13)18-7-8-27-29-18)30-11-14(10-26)20(31)12-30/h1-9,14,20,31H,10-12,26H2,(H,27,29)(H,28,32)/t14-,20+/m0/s1
InChIKeyNSRZYUXDXJGPCO-VBKZILBWSA-N
XLogP3.25
TPSA116.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 53.25
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-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide (CID 121474333) is 4-[(3S,4S)-3-(aminomethyl)-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-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide is NC[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-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The InChIKey is NSRZYUXDXJGPCO-VBKZILBWSA-N. The full InChI is InChI=1S/C22H22ClF2N5O3/c23-22(24,25)33-16-4-2-15(3-5-16)28-21(32)13-1-6-19(17(9-13)18-7-8-27-29-18)30-11-14(10-26)20(31)12-30/h1-9,14,20,31H,10-12,26H2,(H,27,29)(H,28,32)/t14-,20+/m0/s1.
What are the key properties of 4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide has a molecular weight of 477.90 g/mol, XLogP of 3.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 121474333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).