N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C22H23ClF2N6O3 — CID 118045032

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESCN(C)[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@@H]1O
InChIInChI=1S/C22H23ClF2N6O3/c1-30(2)18-11-31(12-19(18)32)20-16(17-7-8-27-29-17)9-13(10-26-20)21(33)28-14-3-5-15(6-4-14)34-22(23,24)25/h3-10,18-19,32H,11-12H2,1-2H3,(H,27,29)(H,28,33)/t18-,19-/m0/s1
InChIKeyNIMSKYLKLVUGEL-OALUTQOASA-N
MW492.91 g/mol
LogP3.00
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 118045032) has the molecular formula C22H23ClF2N6O3 and a molecular weight of 492.91 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID118045032
Molecular FormulaC22H23ClF2N6O3
Molecular Weight492.91 g/mol
Exact Mass492.15
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESCN(C)[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@@H]1O
InChIInChI=1S/C22H23ClF2N6O3/c1-30(2)18-11-31(12-19(18)32)20-16(17-7-8-27-29-17)9-13(10-26-20)21(33)28-14-3-5-15(6-4-14)34-22(23,24)25/h3-10,18-19,32H,11-12H2,1-2H3,(H,27,29)(H,28,33)/t18-,19-/m0/s1
InChIKeyNIMSKYLKLVUGEL-OALUTQOASA-N
XLogP3.00
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.91
LogP ≤ 53.00
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 N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 118045032) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is CN(C)[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@@H]1O.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is NIMSKYLKLVUGEL-OALUTQOASA-N. The full InChI is InChI=1S/C22H23ClF2N6O3/c1-30(2)18-11-31(12-19(18)32)20-16(17-7-8-27-29-17)9-13(10-26-20)21(33)28-14-3-5-15(6-4-14)34-22(23,24)25/h3-10,18-19,32H,11-12H2,1-2H3,(H,27,29)(H,28,33)/t18-,19-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 492.91 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118045032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).