methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate

C22H20ClF2N5O4 — CID 72545853

IUPACmethyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1
InChIInChI=1S/C22H20ClF2N5O4/c1-33-21(32)13-7-9-30(12-13)19-17(18-6-8-27-29-18)10-14(11-26-19)20(31)28-15-2-4-16(5-3-15)34-22(23,24)25/h2-6,8,10-11,13H,7,9,12H2,1H3,(H,27,29)(H,28,31)
InChIKeyWPYMGKMEOVWOFZ-UHFFFAOYSA-N
MW491.88 g/mol
LogP3.89
Rot. Bonds7

About methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate

methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate (PubChem CID 72545853) has the molecular formula C22H20ClF2N5O4 and a molecular weight of 491.88 g/mol. Its IUPAC name is methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate
PubChem CID72545853
Molecular FormulaC22H20ClF2N5O4
Molecular Weight491.88 g/mol
Exact Mass491.12
IUPAC Namemethyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1
InChIInChI=1S/C22H20ClF2N5O4/c1-33-21(32)13-7-9-30(12-13)19-17(18-6-8-27-29-18)10-14(11-26-19)20(31)28-15-2-4-16(5-3-15)34-22(23,24)25/h2-6,8,10-11,13H,7,9,12H2,1H3,(H,27,29)(H,28,31)
InChIKeyWPYMGKMEOVWOFZ-UHFFFAOYSA-N
XLogP3.89
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
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 methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate (CID 72545853) is methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1.
What is the InChIKey of methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate?
The InChIKey is WPYMGKMEOVWOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O4/c1-33-21(32)13-7-9-30(12-13)19-17(18-6-8-27-29-18)10-14(11-26-19)20(31)28-15-2-4-16(5-3-15)34-22(23,24)25/h2-6,8,10-11,13H,7,9,12H2,1H3,(H,27,29)(H,28,31).
What are the key properties of methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate?
methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate has a molecular weight of 491.88 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 72545853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).