4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

C34H32ClFN6O3 — CID 118720661

IUPAC4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1
InChIInChI=1S/C34H32ClFN6O3/c1-45-32-9-6-23(35)19-31(32)42-16-14-41(15-17-42)25-7-8-27(28(36)20-25)33(43)40-30(34(44)39-24-10-12-37-13-11-24)18-22-21-38-29-5-3-2-4-26(22)29/h2-13,19-21,30,38H,14-18H2,1H3,(H,40,43)(H,37,39,44)/t30-/m1/s1
InChIKeyJKUUOCVNMWQINK-SSEXGKCCSA-N
MW627.12 g/mol
LogP5.67
Rot. Bonds9

About 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 118720661) has the molecular formula C34H32ClFN6O3 and a molecular weight of 627.12 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
PubChem CID118720661
Molecular FormulaC34H32ClFN6O3
Molecular Weight627.12 g/mol
Exact Mass626.22
IUPAC Name4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1
InChIInChI=1S/C34H32ClFN6O3/c1-45-32-9-6-23(35)19-31(32)42-16-14-41(15-17-42)25-7-8-27(28(36)20-25)33(43)40-30(34(44)39-24-10-12-37-13-11-24)18-22-21-38-29-5-3-2-4-26(22)29/h2-13,19-21,30,38H,14-18H2,1H3,(H,40,43)(H,37,39,44)/t30-/m1/s1
InChIKeyJKUUOCVNMWQINK-SSEXGKCCSA-N
XLogP5.67
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.12
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 118720661) is 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is COc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The InChIKey is JKUUOCVNMWQINK-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H32ClFN6O3/c1-45-32-9-6-23(35)19-31(32)42-16-14-41(15-17-42)25-7-8-27(28(36)20-25)33(43)40-30(34(44)39-24-10-12-37-13-11-24)18-22-21-38-29-5-3-2-4-26(22)29/h2-13,19-21,30,38H,14-18H2,1H3,(H,40,43)(H,37,39,44)/t30-/m1/s1.
What are the key properties of 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 627.12 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 118720661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).