5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole

C32H27F2N5S — CID 145248102

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole
SMILESC=C(C)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)s1
InChIInChI=1S/C32H27F2N5S/c1-19(2)29-8-9-30(40-29)23-4-3-5-26-24(23)14-28(36-26)31-25-13-21(6-7-27(25)37-38-31)22-12-20(15-35-16-22)17-39-11-10-32(33,34)18-39/h3-9,12-16,36H,1,10-11,17-18H2,2H3,(H,37,38)
InChIKeyMTRKTBGWCHAIFT-UHFFFAOYSA-N
MW551.67 g/mol
LogP8.38
Rot. Bonds6

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole (PubChem CID 145248102) has the molecular formula C32H27F2N5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole
PubChem CID145248102
Molecular FormulaC32H27F2N5S
Molecular Weight551.67 g/mol
Exact Mass551.20
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole
SMILESC=C(C)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)s1
InChIInChI=1S/C32H27F2N5S/c1-19(2)29-8-9-30(40-29)23-4-3-5-26-24(23)14-28(36-26)31-25-13-21(6-7-27(25)37-38-31)22-12-20(15-35-16-22)17-39-11-10-32(33,34)18-39/h3-9,12-16,36H,1,10-11,17-18H2,2H3,(H,37,38)
InChIKeyMTRKTBGWCHAIFT-UHFFFAOYSA-N
XLogP8.38
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole (CID 145248102) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole is C=C(C)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)cc23)s1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole?
The InChIKey is MTRKTBGWCHAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5S/c1-19(2)29-8-9-30(40-29)23-4-3-5-26-24(23)14-28(36-26)31-25-13-21(6-7-27(25)37-38-31)22-12-20(15-35-16-22)17-39-11-10-32(33,34)18-39/h3-9,12-16,36H,1,10-11,17-18H2,2H3,(H,37,38).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole has a molecular weight of 551.67 g/mol, XLogP of 8.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-indol-2-yl]-1H-indazole is sourced from PubChem (CID 145248102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).