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

C29H29F2N5O3 — CID 122632370

About 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

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 (PubChem CID 122632370) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122632370
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: 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
• SMILES: Cn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc([C@@H]2CCC[C@@H]2C#N)ccc1OC(F)F
• InChI: 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
• InChIKey: PODGERVIELNTCT-KNQAVFIVSA-N
• XLogP: 5.08
• TPSA: 105.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc([C@@H]2CCC[C@@H]2C#N)ccc1OC(F)F.

What is the InChIKey of 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?

The InChIKey is PODGERVIELNTCT-KNQAVFIVSA-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 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?

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 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 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 is sourced from PubChem (CID 122632370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).