2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine

C29H26F2N6S — CID 137033731

IUPAC2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine
SMILESC=C(/C=c1/c(-c2cc3c(-c4cccs4)cncc3[nH]2)n[nH]/c1=C/C)c1cncc(CN2CCC(F)(F)C2)c1
InChIInChI=1S/C29H26F2N6S/c1-3-24-22(9-18(2)20-10-19(12-32-13-20)16-37-7-6-29(30,31)17-37)28(36-35-24)25-11-21-23(27-5-4-8-38-27)14-33-15-26(21)34-25/h3-5,8-15,34-35H,2,6-7,16-17H2,1H3/b22-9+,24-3+
InChIKeyWFZAYARRQQAUPV-PMTZYPDVSA-N
MW528.63 g/mol
LogP5.21
Rot. Bonds6

About 2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine

2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine (PubChem CID 137033731) has the molecular formula C29H26F2N6S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine
PubChem CID137033731
Molecular FormulaC29H26F2N6S
Molecular Weight528.63 g/mol
Exact Mass528.19
IUPAC Name2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine
SMILESC=C(/C=c1/c(-c2cc3c(-c4cccs4)cncc3[nH]2)n[nH]/c1=C/C)c1cncc(CN2CCC(F)(F)C2)c1
InChIInChI=1S/C29H26F2N6S/c1-3-24-22(9-18(2)20-10-19(12-32-13-20)16-37-7-6-29(30,31)17-37)28(36-35-24)25-11-21-23(27-5-4-8-38-27)14-33-15-26(21)34-25/h3-5,8-15,34-35H,2,6-7,16-17H2,1H3/b22-9+,24-3+
InChIKeyWFZAYARRQQAUPV-PMTZYPDVSA-N
XLogP5.21
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine (CID 137033731) is 2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine is C=C(/C=c1/c(-c2cc3c(-c4cccs4)cncc3[nH]2)n[nH]/c1=C/C)c1cncc(CN2CCC(F)(F)C2)c1.
What is the InChIKey of 2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine?
The InChIKey is WFZAYARRQQAUPV-PMTZYPDVSA-N. The full InChI is InChI=1S/C29H26F2N6S/c1-3-24-22(9-18(2)20-10-19(12-32-13-20)16-37-7-6-29(30,31)17-37)28(36-35-24)25-11-21-23(27-5-4-8-38-27)14-33-15-26(21)34-25/h3-5,8-15,34-35H,2,6-7,16-17H2,1H3/b22-9+,24-3+.
What are the key properties of 2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine?
2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 528.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 137033731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).