benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H31FN6O3 — CID 156634593

IUPACbenzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESN#Cc1cc(-c2ccnc(NC3CCN(C(=O)OCc4ccccc4)CC3)n2)cc2c1N(C(=O)Cc1ccccc1F)CC2
InChIInChI=1S/C34H31FN6O3/c35-29-9-5-4-8-24(29)20-31(42)41-17-11-25-18-26(19-27(21-36)32(25)41)30-10-14-37-33(39-30)38-28-12-15-40(16-13-28)34(43)44-22-23-6-2-1-3-7-23/h1-10,14,18-19,28H,11-13,15-17,20,22H2,(H,37,38,39)
InChIKeyATSZXQBWNSEZBQ-UHFFFAOYSA-N
MW590.66 g/mol
LogP5.50
Rot. Bonds7

About benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 156634593) has the molecular formula C34H31FN6O3 and a molecular weight of 590.66 g/mol. Its IUPAC name is benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID156634593
Molecular FormulaC34H31FN6O3
Molecular Weight590.66 g/mol
Exact Mass590.24
IUPAC Namebenzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESN#Cc1cc(-c2ccnc(NC3CCN(C(=O)OCc4ccccc4)CC3)n2)cc2c1N(C(=O)Cc1ccccc1F)CC2
InChIInChI=1S/C34H31FN6O3/c35-29-9-5-4-8-24(29)20-31(42)41-17-11-25-18-26(19-27(21-36)32(25)41)30-10-14-37-33(39-30)38-28-12-15-40(16-13-28)34(43)44-22-23-6-2-1-3-7-23/h1-10,14,18-19,28H,11-13,15-17,20,22H2,(H,37,38,39)
InChIKeyATSZXQBWNSEZBQ-UHFFFAOYSA-N
XLogP5.50
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 156634593) is benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is N#Cc1cc(-c2ccnc(NC3CCN(C(=O)OCc4ccccc4)CC3)n2)cc2c1N(C(=O)Cc1ccccc1F)CC2.
What is the InChIKey of benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ATSZXQBWNSEZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O3/c35-29-9-5-4-8-24(29)20-31(42)41-17-11-25-18-26(19-27(21-36)32(25)41)30-10-14-37-33(39-30)38-28-12-15-40(16-13-28)34(43)44-22-23-6-2-1-3-7-23/h1-10,14,18-19,28H,11-13,15-17,20,22H2,(H,37,38,39).
What are the key properties of benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 590.66 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156634593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).