4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide

C22H20ClF2N5O3 — CID 118195201

IUPAC4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide
SMILESN[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C[C@@H]1O
InChIInChI=1S/C22H20ClF2N5O3/c23-22(24,25)33-16-4-2-15(3-5-16)29-21(32)13-1-6-19(30-10-18(26)20(31)11-30)17(7-13)14-8-27-12-28-9-14/h1-9,12,18,20,31H,10-11,26H2,(H,29,32)/t18-,20-/m0/s1
InChIKeyOBNFKYYGLVKIRB-ICSRJNTNSA-N
MW475.88 g/mol
LogP3.07
Rot. Bonds6

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

4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide (PubChem CID 118195201) has the molecular formula C22H20ClF2N5O3 and a molecular weight of 475.88 g/mol. Its IUPAC name is 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound Name4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide
PubChem CID118195201
Molecular FormulaC22H20ClF2N5O3
Molecular Weight475.88 g/mol
Exact Mass475.12
IUPAC Name4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide
SMILESN[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)C[C@@H]1O
InChIInChI=1S/C22H20ClF2N5O3/c23-22(24,25)33-16-4-2-15(3-5-16)29-21(32)13-1-6-19(30-10-18(26)20(31)11-30)17(7-13)14-8-27-12-28-9-14/h1-9,12,18,20,31H,10-11,26H2,(H,29,32)/t18-,20-/m0/s1
InChIKeyOBNFKYYGLVKIRB-ICSRJNTNSA-N
XLogP3.07
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-pyrimidin-5-ylbenzamide?
The IUPAC name of 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide (CID 118195201) is 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide.
What is the SMILES notation for 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide?
The canonical SMILES for 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide is N[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncnc2)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-pyrimidin-5-ylbenzamide?
The InChIKey is OBNFKYYGLVKIRB-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H20ClF2N5O3/c23-22(24,25)33-16-4-2-15(3-5-16)29-21(32)13-1-6-19(30-10-18(26)20(31)11-30)17(7-13)14-8-27-12-28-9-14/h1-9,12,18,20,31H,10-11,26H2,(H,29,32)/t18-,20-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide?
4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide has a molecular weight of 475.88 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 118195201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).