[1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate

C27H22ClFN8O2 — CID 175339026

IUPAC[1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC(OC(N)=O)(c6ccccc6F)CC5)nc(C#N)c34)ccc2n1
InChIInChI=1S/C27H22ClFN8O2/c1-36-14-17-20(35-36)7-6-15(23(17)28)16-13-32-24-22(16)21(12-30)33-26(34-24)37-10-8-27(9-11-37,39-25(31)38)18-4-2-3-5-19(18)29/h2-7,13-14H,8-11H2,1H3,(H2,31,38)(H,32,33,34)
InChIKeyGIMMKDTTYBPECJ-UHFFFAOYSA-N
MW544.98 g/mol
LogP4.77
Rot. Bonds4

About [1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate

[1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate (PubChem CID 175339026) has the molecular formula C27H22ClFN8O2 and a molecular weight of 544.98 g/mol. Its IUPAC name is [1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate
PubChem CID175339026
Molecular FormulaC27H22ClFN8O2
Molecular Weight544.98 g/mol
Exact Mass544.15
IUPAC Name[1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC(OC(N)=O)(c6ccccc6F)CC5)nc(C#N)c34)ccc2n1
InChIInChI=1S/C27H22ClFN8O2/c1-36-14-17-20(35-36)7-6-15(23(17)28)16-13-32-24-22(16)21(12-30)33-26(34-24)37-10-8-27(9-11-37,39-25(31)38)18-4-2-3-5-19(18)29/h2-7,13-14H,8-11H2,1H3,(H2,31,38)(H,32,33,34)
InChIKeyGIMMKDTTYBPECJ-UHFFFAOYSA-N
XLogP4.77
TPSA138.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.98
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
CID 166070605
[1-(4-cyano-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-phenylpiperidin-4-yl] carbamate
CID 175385379
[1-[3-(4-chloro-2-methylindazol-5-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-phenylpiperidin-4-yl]carbamic acid
CID 175804955
6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070667
tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
CID 166070591
[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-phenylpiperidin-4-yl] carbamate
CID 170319734
6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070596
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307861
5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307729
(1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 162728652
2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307684
2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307816

Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate?
The IUPAC name of [1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate (CID 175339026) is [1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate?
The canonical SMILES for [1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC(OC(N)=O)(c6ccccc6F)CC5)nc(C#N)c34)ccc2n1.
What is the InChIKey of [1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate?
The InChIKey is GIMMKDTTYBPECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8O2/c1-36-14-17-20(35-36)7-6-15(23(17)28)16-13-32-24-22(16)21(12-30)33-26(34-24)37-10-8-27(9-11-37,39-25(31)38)18-4-2-3-5-19(18)29/h2-7,13-14H,8-11H2,1H3,(H2,31,38)(H,32,33,34).
What are the key properties of [1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate?
[1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate has a molecular weight of 544.98 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-chloro-2-methylindazol-5-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl] carbamate is sourced from PubChem (CID 175339026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).