4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine

C27H34Cl2FN5 — CID 70995741

IUPAC4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine
SMILESCCC1CN(c2ncc(N3C=CCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C27H34Cl2FN5/c1-2-22-19-34(27-25(29)16-24(17-31-27)33-9-3-4-10-33)13-14-35(22)23-7-11-32(12-8-23)18-20-5-6-21(28)15-26(20)30/h3,5-6,9,15-17,22-23H,2,4,7-8,10-14,18-19H2,1H3
InChIKeyPVNLNTTZVPNQAY-UHFFFAOYSA-N
MW518.51 g/mol
LogP5.82
Rot. Bonds6

About 4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine

4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine (PubChem CID 70995741) has the molecular formula C27H34Cl2FN5 and a molecular weight of 518.51 g/mol. Its IUPAC name is 4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine.

Molecular Properties

Compound Name4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine
PubChem CID70995741
Molecular FormulaC27H34Cl2FN5
Molecular Weight518.51 g/mol
Exact Mass517.22
IUPAC Name4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine
SMILESCCC1CN(c2ncc(N3C=CCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C27H34Cl2FN5/c1-2-22-19-34(27-25(29)16-24(17-31-27)33-9-3-4-10-33)13-14-35(22)23-7-11-32(12-8-23)18-20-5-6-21(28)15-26(20)30/h3,5-6,9,15-17,22-23H,2,4,7-8,10-14,18-19H2,1H3
InChIKeyPVNLNTTZVPNQAY-UHFFFAOYSA-N
XLogP5.82
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-4-(3-chloro-5-pyrrol-1-yl-2-pyridinyl)-2-ethylpiperazine
CID 11856593
5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carbohydrazide
CID 59427698
5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-hydroxypyridine-3-carboximidamide
CID 59427495
3-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135407951
5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
CID 59427514
3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 143279080
1-tert-butyl-3-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]urea
CID 59427570
[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanamine;1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-ethylurea
CID 159033098
3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one
CID 143280452
5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate
CID 160830723
N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine
CID 135407959
N-[5-chloro-6-[4-[1-[(4-chloro-2-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;ethane
CID 143280329

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine?
The IUPAC name of 4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine (CID 70995741) is 4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine.
What is the SMILES notation for 4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine?
The canonical SMILES for 4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine is CCC1CN(c2ncc(N3C=CCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine?
The InChIKey is PVNLNTTZVPNQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2FN5/c1-2-22-19-34(27-25(29)16-24(17-31-27)33-9-3-4-10-33)13-14-35(22)23-7-11-32(12-8-23)18-20-5-6-21(28)15-26(20)30/h3,5-6,9,15-17,22-23H,2,4,7-8,10-14,18-19H2,1H3.
What are the key properties of 4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine?
4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine has a molecular weight of 518.51 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(2,3-dihydropyrrol-1-yl)-2-pyridinyl]-1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2-ethylpiperazine is sourced from PubChem (CID 70995741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).