trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid

C27H25F3N4O3 — CID 168754515

IUPACtrans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@]1(C(=O)O)CC[C@@H](c2c(C(C)(C)CC#N)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4c(F)c23)C1
InChIInChI=1S/C27H25F3N4O3/c1-26(2,8-9-31)24-20(14-6-7-27(12-14,37-3)25(35)36)21-19(10-15-13-32-33-23(15)22(21)30)34(24)16-4-5-17(28)18(29)11-16/h4-5,10-11,13-14H,6-8,12H2,1-3H3,(H,32,33)(H,35,36)/t14-,27+/m1/s1
InChIKeyRGEUVJNUGYWCRC-ASHKIFAZSA-N
MW510.52 g/mol
LogP5.85
Rot. Bonds6

About trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid (PubChem CID 168754515) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid
PubChem CID168754515
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Nametrans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@]1(C(=O)O)CC[C@@H](c2c(C(C)(C)CC#N)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4c(F)c23)C1
InChIInChI=1S/C27H25F3N4O3/c1-26(2,8-9-31)24-20(14-6-7-27(12-14,37-3)25(35)36)21-19(10-15-13-32-33-23(15)22(21)30)34(24)16-4-5-17(28)18(29)11-16/h4-5,10-11,13-14H,6-8,12H2,1-3H3,(H,32,33)(H,35,36)/t14-,27+/m1/s1
InChIKeyRGEUVJNUGYWCRC-ASHKIFAZSA-N
XLogP5.85
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid (CID 168754515) is trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid is CO[C@@]1(C(=O)O)CC[C@@H](c2c(C(C)(C)CC#N)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4c(F)c23)C1.
What is the InChIKey of trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid?
The InChIKey is RGEUVJNUGYWCRC-ASHKIFAZSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-26(2,8-9-31)24-20(14-6-7-27(12-14,37-3)25(35)36)21-19(10-15-13-32-33-23(15)22(21)30)34(24)16-4-5-17(28)18(29)11-16/h4-5,10-11,13-14H,6-8,12H2,1-3H3,(H,32,33)(H,35,36)/t14-,27+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid has a molecular weight of 510.52 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 168754515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).