N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine

C31H29FN6 — CID 145247716

IUPACN-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
SMILESC=C(CC)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(-c5cc(C)cc(F)c5)nccc4[nH]3)n[nH]/c2=C/C)c1
InChIInChI=1S/C31H29FN6/c1-6-20(5)35-24-14-22(16-33-17-24)19(4)12-25-27(7-2)37-38-31(25)29-15-26-28(36-29)8-9-34-30(26)21-10-18(3)11-23(32)13-21/h7-17,35-37H,4-6H2,1-3H3/b25-12+,27-7+
InChIKeyBJSPDVFGSVVKCM-LDRNIZCDSA-N
MW504.61 g/mol
LogP6.09
Rot. Bonds7

About N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine

N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine (PubChem CID 145247716) has the molecular formula C31H29FN6 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
PubChem CID145247716
Molecular FormulaC31H29FN6
Molecular Weight504.61 g/mol
Exact Mass504.24
IUPAC NameN-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
SMILESC=C(CC)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(-c5cc(C)cc(F)c5)nccc4[nH]3)n[nH]/c2=C/C)c1
InChIInChI=1S/C31H29FN6/c1-6-20(5)35-24-14-22(16-33-17-24)19(4)12-25-27(7-2)37-38-31(25)29-15-26-28(36-29)8-9-34-30(26)21-10-18(3)11-23(32)13-21/h7-17,35-37H,4-6H2,1-3H3/b25-12+,27-7+
InChIKeyBJSPDVFGSVVKCM-LDRNIZCDSA-N
XLogP6.09
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine with MolForge

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Related Compounds

5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145247736
2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-4-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145247581
N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145246512
1-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 145247739
2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine
CID 145247490
5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
CID 145033869
5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-hex-1-en-2-ylpyridin-3-amine
CID 145246794
2-[(4E,5E)-5-ethylidene-4-[2-(5-ethyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145247705
2-N-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 145247574
N-[[5-[(3E)-3-[(5E)-5-ethylidene-3-(4-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145247540
N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145246830
2-[(4E,5E)-5-ethylidene-4-(2-pyrimidin-5-ylprop-2-enylidene)-1H-pyrazol-3-yl]-4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridine
CID 137033955

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?
The IUPAC name of N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine (CID 145247716) is N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine.
What is the SMILES notation for N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?
The canonical SMILES for N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine is C=C(CC)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(-c5cc(C)cc(F)c5)nccc4[nH]3)n[nH]/c2=C/C)c1.
What is the InChIKey of N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?
The InChIKey is BJSPDVFGSVVKCM-LDRNIZCDSA-N. The full InChI is InChI=1S/C31H29FN6/c1-6-20(5)35-24-14-22(16-33-17-24)19(4)12-25-27(7-2)37-38-31(25)29-15-26-28(36-29)8-9-34-30(26)21-10-18(3)11-23(32)13-21/h7-17,35-37H,4-6H2,1-3H3/b25-12+,27-7+.
What are the key properties of N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?
N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine has a molecular weight of 504.61 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine is sourced from PubChem (CID 145247716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).