5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole

C29H24F2N6S — CID 137033730

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole
SMILESCc1cc2[nH]nc(-c3cc4c(-c5cccs5)cncc4[nH]3)c2cc1-c1cncc(CN2CCC(F)(F)C2)c1
InChIInChI=1S/C29H24F2N6S/c1-17-7-24-22(9-20(17)19-8-18(11-32-12-19)15-37-5-4-29(30,31)16-37)28(36-35-24)25-10-21-23(27-3-2-6-38-27)13-33-14-26(21)34-25/h2-3,6-14,34H,4-5,15-16H2,1H3,(H,35,36)
InChIKeyIFJJGOHADUEWJA-UHFFFAOYSA-N
MW526.62 g/mol
LogP7.05
Rot. Bonds5

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole (PubChem CID 137033730) has the molecular formula C29H24F2N6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole
PubChem CID137033730
Molecular FormulaC29H24F2N6S
Molecular Weight526.62 g/mol
Exact Mass526.18
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole
SMILESCc1cc2[nH]nc(-c3cc4c(-c5cccs5)cncc4[nH]3)c2cc1-c1cncc(CN2CCC(F)(F)C2)c1
InChIInChI=1S/C29H24F2N6S/c1-17-7-24-22(9-20(17)19-8-18(11-32-12-19)15-37-5-4-29(30,31)16-37)28(36-35-24)25-10-21-23(27-3-2-6-38-27)13-33-14-26(21)34-25/h2-3,6-14,34H,4-5,15-16H2,1H3,(H,35,36)
InChIKeyIFJJGOHADUEWJA-UHFFFAOYSA-N
XLogP7.05
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole (CID 137033730) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole is Cc1cc2[nH]nc(-c3cc4c(-c5cccs5)cncc4[nH]3)c2cc1-c1cncc(CN2CCC(F)(F)C2)c1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole?
The InChIKey is IFJJGOHADUEWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6S/c1-17-7-24-22(9-20(17)19-8-18(11-32-12-19)15-37-5-4-29(30,31)16-37)28(36-35-24)25-10-21-23(27-3-2-6-38-27)13-33-14-26(21)34-25/h2-3,6-14,34H,4-5,15-16H2,1H3,(H,35,36).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole has a molecular weight of 526.62 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole is sourced from PubChem (CID 137033730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).