4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C34H37FN6O3 — CID 90420993

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCN4CCN(C(=O)c5ccc(C)cc5)CC4)CC3)cc12
InChIInChI=1S/C34H37FN6O3/c1-23-3-5-25(6-4-23)33(42)40-19-17-39(18-20-40)16-13-37-34(43)41-14-10-24(11-15-41)30-22-29-27(9-12-36-32(29)38-30)28-21-26(35)7-8-31(28)44-2/h3-10,12,21-22H,11,13-20H2,1-2H3,(H,36,38)(H,37,43)
InChIKeyMSMWAZSHKDVKTL-UHFFFAOYSA-N
MW596.71 g/mol
LogP4.94
Rot. Bonds7

About 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 90420993) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID90420993
Molecular FormulaC34H37FN6O3
Molecular Weight596.71 g/mol
Exact Mass596.29
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCN4CCN(C(=O)c5ccc(C)cc5)CC4)CC3)cc12
InChIInChI=1S/C34H37FN6O3/c1-23-3-5-25(6-4-23)33(42)40-19-17-39(18-20-40)16-13-37-34(43)41-14-10-24(11-15-41)30-22-29-27(9-12-36-32(29)38-30)28-21-26(35)7-8-31(28)44-2/h3-10,12,21-22H,11,13-20H2,1-2H3,(H,36,38)(H,37,43)
InChIKeyMSMWAZSHKDVKTL-UHFFFAOYSA-N
XLogP4.94
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 90420993) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCN4CCN(C(=O)c5ccc(C)cc5)CC4)CC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is MSMWAZSHKDVKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-23-3-5-25(6-4-23)33(42)40-19-17-39(18-20-40)16-13-37-34(43)41-14-10-24(11-15-41)30-22-29-27(9-12-36-32(29)38-30)28-21-26(35)7-8-31(28)44-2/h3-10,12,21-22H,11,13-20H2,1-2H3,(H,36,38)(H,37,43).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 596.71 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 90420993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).