(4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C19H17F2N3O3S — CID 136899580

IUPAC(4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc([C@H]2CC(=O)Nc3c2cnn3Cc2cccs2)ccc1OC(F)F
InChIInChI=1S/C19H17F2N3O3S/c1-26-16-7-11(4-5-15(16)27-19(20)21)13-8-17(25)23-18-14(13)9-22-24(18)10-12-3-2-6-28-12/h2-7,9,13,19H,8,10H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyMCKFCZNXEFVARF-CYBMUJFWSA-N
MW405.43 g/mol
LogP4.08
Rot. Bonds6

About (4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136899580) has the molecular formula C19H17F2N3O3S and a molecular weight of 405.43 g/mol. Its IUPAC name is (4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136899580
Molecular FormulaC19H17F2N3O3S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name(4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc([C@H]2CC(=O)Nc3c2cnn3Cc2cccs2)ccc1OC(F)F
InChIInChI=1S/C19H17F2N3O3S/c1-26-16-7-11(4-5-15(16)27-19(20)21)13-8-17(25)23-18-14(13)9-22-24(18)10-12-3-2-6-28-12/h2-7,9,13,19H,8,10H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyMCKFCZNXEFVARF-CYBMUJFWSA-N
XLogP4.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899558
4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634528
(4S)-4-phenyl-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899685
(4R)-4-(3-chloro-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899758
(4S)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899655
4-[6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 135634206
(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136854148
4-(4-cyclopentyloxy-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137249981
(4S)-1-(furan-2-ylmethyl)-4-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899727
2-[2-[(4R)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid
CID 136899681
2-[2-[(4S)-6-oxo-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetic acid
CID 136899682
(4S)-4-(1-propylimidazol-2-yl)-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136713714

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136899580) is (4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cc([C@H]2CC(=O)Nc3c2cnn3Cc2cccs2)ccc1OC(F)F.
What is the InChIKey of (4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is MCKFCZNXEFVARF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17F2N3O3S/c1-26-16-7-11(4-5-15(16)27-19(20)21)13-8-17(25)23-18-14(13)9-22-24(18)10-12-3-2-6-28-12/h2-7,9,13,19H,8,10H2,1H3,(H,23,25)/t13-/m1/s1.
What are the key properties of (4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 405.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(thiophen-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136899580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).