N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide

C22H21ClF2N4O3 — CID 72544443

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide
SMILESCc1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)ccc2N2CC[C@@H](O)C2)n[nH]1
InChIInChI=1S/C22H21ClF2N4O3/c1-13-10-19(28-27-13)18-11-14(2-7-20(18)29-9-8-16(30)12-29)21(31)26-15-3-5-17(6-4-15)32-22(23,24)25/h2-7,10-11,16,30H,8-9,12H2,1H3,(H,26,31)(H,27,28)/t16-/m1/s1
InChIKeyHFENYYUXKNPQFB-MRXNPFEDSA-N
MW462.88 g/mol
LogP4.38
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide (PubChem CID 72544443) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide
PubChem CID72544443
Molecular FormulaC22H21ClF2N4O3
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide
SMILESCc1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)ccc2N2CC[C@@H](O)C2)n[nH]1
InChIInChI=1S/C22H21ClF2N4O3/c1-13-10-19(28-27-13)18-11-14(2-7-20(18)29-9-8-16(30)12-29)21(31)26-15-3-5-17(6-4-15)32-22(23,24)25/h2-7,10-11,16,30H,8-9,12H2,1H3,(H,26,31)(H,27,28)/t16-/m1/s1
InChIKeyHFENYYUXKNPQFB-MRXNPFEDSA-N
XLogP4.38
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide (CID 72544443) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide is Cc1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)ccc2N2CC[C@@H](O)C2)n[nH]1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide?
The InChIKey is HFENYYUXKNPQFB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c1-13-10-19(28-27-13)18-11-14(2-7-20(18)29-9-8-16(30)12-29)21(31)26-15-3-5-17(6-4-15)32-22(23,24)25/h2-7,10-11,16,30H,8-9,12H2,1H3,(H,26,31)(H,27,28)/t16-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide has a molecular weight of 462.88 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 72544443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).