1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine

C30H25FN6S — CID 137033469

IUPAC1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine
SMILESFc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cc#cc(CNCC7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C30H25FN6S/c31-29-9-8-28(38-29)23-15-33-16-26-21(23)11-25(35-26)30-22-12-24(34-17-27(22)36-37-30)20-7-3-6-19(10-20)14-32-13-18-4-1-2-5-18/h7-12,15-18,32,35H,1-2,4-5,13-14H2,(H,36,37)
InChIKeyHSOGMKCMJPYEHW-UHFFFAOYSA-N
MW520.64 g/mol
LogP6.92
Rot. Bonds7

About 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine

1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine (PubChem CID 137033469) has the molecular formula C30H25FN6S and a molecular weight of 520.64 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine
PubChem CID137033469
Molecular FormulaC30H25FN6S
Molecular Weight520.64 g/mol
Exact Mass520.18
IUPAC Name1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine
SMILESFc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cc#cc(CNCC7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C30H25FN6S/c31-29-9-8-28(38-29)23-15-33-16-26-21(23)11-25(35-26)30-22-12-24(34-17-27(22)36-37-30)20-7-3-6-19(10-20)14-32-13-18-4-1-2-5-18/h7-12,15-18,32,35H,1-2,4-5,13-14H2,(H,36,37)
InChIKeyHSOGMKCMJPYEHW-UHFFFAOYSA-N
XLogP6.92
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine?
The IUPAC name of 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine (CID 137033469) is 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine.
What is the SMILES notation for 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine?
The canonical SMILES for 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine is Fc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cc#cc(CNCC7CCCC7)c6)cc45)cc23)s1.
What is the InChIKey of 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine?
The InChIKey is HSOGMKCMJPYEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6S/c31-29-9-8-28(38-29)23-15-33-16-26-21(23)11-25(35-26)30-22-12-24(34-17-27(22)36-37-30)20-7-3-6-19(10-20)14-32-13-18-4-1-2-5-18/h7-12,15-18,32,35H,1-2,4-5,13-14H2,(H,36,37).
What are the key properties of 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine?
1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine has a molecular weight of 520.64 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]methyl]methanamine is sourced from PubChem (CID 137033469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).