(1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile

C29H29F2N5O3 — CID 122629480

IUPAC(1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile
SMILESCn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(C2CCC[C@@H]2C#N)ccc1OC(F)F
InChIInChI=1S/C29H29F2N5O3/c1-29(2,38)27-33-14-21(15-34-27)17-7-9-23-24(12-17)36(35(3)26(23)37)16-20-11-18(8-10-25(20)39-28(30)31)22-6-4-5-19(22)13-32/h7-12,14-15,19,22,28,38H,4-6,16H2,1-3H3/t19-,22?/m1/s1
InChIKeyPODGERVIELNTCT-LCQOSCCDSA-N
MW533.58 g/mol
LogP5.08
Rot. Bonds7

About (1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile

(1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile (PubChem CID 122629480) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is (1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile
PubChem CID122629480
Molecular FormulaC29H29F2N5O3
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name(1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile
SMILESCn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(C2CCC[C@@H]2C#N)ccc1OC(F)F
InChIInChI=1S/C29H29F2N5O3/c1-29(2,38)27-33-14-21(15-34-27)17-7-9-23-24(12-17)36(35(3)26(23)37)16-20-11-18(8-10-25(20)39-28(30)31)22-6-4-5-19(22)13-32/h7-12,14-15,19,22,28,38H,4-6,16H2,1-3H3/t19-,22?/m1/s1
InChIKeyPODGERVIELNTCT-LCQOSCCDSA-N
XLogP5.08
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

trans-(1S,2R)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile
CID 122632370
1-[[2-(difluoromethoxy)-5-[(1S,3S)-3-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
CID 158452171
1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
CID 162597315
1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
CID 158746647
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-(1H-pyrazol-4-ylmethyl)phenyl]methyl]-2-methylindazol-3-one;(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(pyrazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;1-[[2-(difluoromethoxy)-5-[(2S)-2-ethynylcyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
CID 158746646
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
CID 122629452
2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile
CID 122620693
2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile
CID 122620287
tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620329
tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 122620684
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
CID 145171636
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one
CID 122621921

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile?
The IUPAC name of (1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile (CID 122629480) is (1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for (1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile?
The canonical SMILES for (1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile is Cn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(C2CCC[C@@H]2C#N)ccc1OC(F)F.
What is the InChIKey of (1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile?
The InChIKey is PODGERVIELNTCT-LCQOSCCDSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-29(2,38)27-33-14-21(15-34-27)17-7-9-23-24(12-17)36(35(3)26(23)37)16-20-11-18(8-10-25(20)39-28(30)31)22-6-4-5-19(22)13-32/h7-12,14-15,19,22,28,38H,4-6,16H2,1-3H3/t19-,22?/m1/s1.
What are the key properties of (1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile?
(1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile has a molecular weight of 533.58 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(difluoromethoxy)-3-[[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 122629480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).