(Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide

C26H31Cl2FN6O2 — CID 138508364

IUPAC(Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
SMILESCC(c1c(Cl)ccc(F)c1Cl)N1CCNC(N)C1/C=C(\N)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C26H31Cl2FN6O2/c1-15(22-18(27)8-9-19(29)23(22)28)35-13-10-32-24(31)21(35)14-20(30)25(36)33-17-6-4-16(5-7-17)26(37)34-11-2-3-12-34/h4-9,14-15,21,24,32H,2-3,10-13,30-31H2,1H3,(H,33,36)/b20-14-
InChIKeyYPOBRBOFQULVNI-ZHZULCJRSA-N
MW549.48 g/mol
LogP3.47
Rot. Bonds6

About (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide

(Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 138508364) has the molecular formula C26H31Cl2FN6O2 and a molecular weight of 549.48 g/mol. Its IUPAC name is (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID138508364
Molecular FormulaC26H31Cl2FN6O2
Molecular Weight549.48 g/mol
Exact Mass548.19
IUPAC Name(Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
SMILESCC(c1c(Cl)ccc(F)c1Cl)N1CCNC(N)C1/C=C(\N)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C26H31Cl2FN6O2/c1-15(22-18(27)8-9-19(29)23(22)28)35-13-10-32-24(31)21(35)14-20(30)25(36)33-17-6-4-16(5-7-17)26(37)34-11-2-3-12-34/h4-9,14-15,21,24,32H,2-3,10-13,30-31H2,1H3,(H,33,36)/b20-14-
InChIKeyYPOBRBOFQULVNI-ZHZULCJRSA-N
XLogP3.47
TPSA116.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

[4-[[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 121478225
CID 158837550
CID 158837550
2-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 61259063
2-(4-chlorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 17173032
(Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid
CID 144816671
1-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methylpyridazin-3-yl]-2-[4-(pyrrolidine-1-carbonyl)phenyl]ethanone
CID 58328370
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-1-piperidin-1-ylethanone
CID 115709508
2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 107903159
1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17300379
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 47033453
2-(2,4-dichlorophenoxy)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 43878151
1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide
CID 58837263

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide (CID 138508364) is (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide is CC(c1c(Cl)ccc(F)c1Cl)N1CCNC(N)C1/C=C(\N)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is YPOBRBOFQULVNI-ZHZULCJRSA-N. The full InChI is InChI=1S/C26H31Cl2FN6O2/c1-15(22-18(27)8-9-19(29)23(22)28)35-13-10-32-24(31)21(35)14-20(30)25(36)33-17-6-4-16(5-7-17)26(37)34-11-2-3-12-34/h4-9,14-15,21,24,32H,2-3,10-13,30-31H2,1H3,(H,33,36)/b20-14-.
What are the key properties of (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
(Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 549.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 138508364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).