1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine

C34H35FN6 — CID 145251787

IUPAC1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine
SMILESC=c1c(-c2cc3c(-c4cc(C)cc(F)c4)ccnc3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(CNCC2CCCC2)c1
InChIInChI=1S/C34H35FN6/c1-21-12-26(15-28(35)13-21)29-10-11-38-34-30(29)16-32(39-34)33-23(3)31(40-41-33)9-8-22(2)27-14-25(19-37-20-27)18-36-17-24-6-4-5-7-24/h8-16,19-20,24,36,40H,3-7,17-18H2,1-2H3,(H,38,39)/b22-8+,31-9+
InChIKeyLUWXBBPKPFABGW-LFQHPNPRSA-N
MW546.69 g/mol
LogP6.04
Rot. Bonds8

About 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine

1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 145251787) has the molecular formula C34H35FN6 and a molecular weight of 546.69 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine
PubChem CID145251787
Molecular FormulaC34H35FN6
Molecular Weight546.69 g/mol
Exact Mass546.29
IUPAC Name1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine
SMILESC=c1c(-c2cc3c(-c4cc(C)cc(F)c4)ccnc3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(CNCC2CCCC2)c1
InChIInChI=1S/C34H35FN6/c1-21-12-26(15-28(35)13-21)29-10-11-38-34-30(29)16-32(39-34)33-23(3)31(40-41-33)9-8-22(2)27-14-25(19-37-20-27)18-36-17-24-6-4-5-7-24/h8-16,19-20,24,36,40H,3-7,17-18H2,1-2H3,(H,38,39)/b22-8+,31-9+
InChIKeyLUWXBBPKPFABGW-LFQHPNPRSA-N
XLogP6.04
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine with MolForge

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Related Compounds

1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137489170
(2E,4E,5E,7E)-2-ethenyl-4-ethylidene-7-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]-N,N,5-trimethylhepta-2,5-dien-1-amine
CID 145251675
1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
CID 145252802
N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145253420
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145254360
2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 160979292
3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145252896
N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145254284
1-cyclopentyl-N-[[5-[3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 138603097
(4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine
CID 145251351
1-cyclopentyl-N-[[5-[3-[7-(3-fluoro-5-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137308692
1-[5-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
CID 137111043

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine?
The IUPAC name of 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine (CID 145251787) is 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine.
What is the SMILES notation for 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine?
The canonical SMILES for 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine is C=c1c(-c2cc3c(-c4cc(C)cc(F)c4)ccnc3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(CNCC2CCCC2)c1.
What is the InChIKey of 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine?
The InChIKey is LUWXBBPKPFABGW-LFQHPNPRSA-N. The full InChI is InChI=1S/C34H35FN6/c1-21-12-26(15-28(35)13-21)29-10-11-38-34-30(29)16-32(39-34)33-23(3)31(40-41-33)9-8-22(2)27-14-25(19-37-20-27)18-36-17-24-6-4-5-7-24/h8-16,19-20,24,36,40H,3-7,17-18H2,1-2H3,(H,38,39)/b22-8+,31-9+.
What are the key properties of 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine?
1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 546.69 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 145251787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).