4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C24H18ClF2N9O — CID 90064245

IUPAC4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[C@@]1(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccn2)CC(F)(F)CN1c1ncnc2[nH]cc(C#N)c12
InChIInChI=1S/C24H18ClF2N9O/c1-23(11-24(26,27)12-35(23)20-17-14(8-28)9-30-19(17)31-13-32-20)22-33-36-7-5-16(25)18(36)21(37)34(22)10-15-4-2-3-6-29-15/h2-7,9,13H,10-12H2,1H3,(H,30,31,32)/t23-/m0/s1
InChIKeySUWYFZCILCHFME-QHCPKHFHSA-N
MW521.92 g/mol
LogP3.50
Rot. Bonds4

About 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 90064245) has the molecular formula C24H18ClF2N9O and a molecular weight of 521.92 g/mol. Its IUPAC name is 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID90064245
Molecular FormulaC24H18ClF2N9O
Molecular Weight521.92 g/mol
Exact Mass521.13
IUPAC Name4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[C@@]1(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccn2)CC(F)(F)CN1c1ncnc2[nH]cc(C#N)c12
InChIInChI=1S/C24H18ClF2N9O/c1-23(11-24(26,27)12-35(23)20-17-14(8-28)9-30-19(17)31-13-32-20)22-33-36-7-5-16(25)18(36)21(37)34(22)10-15-4-2-3-6-29-15/h2-7,9,13H,10-12H2,1H3,(H,30,31,32)/t23-/m0/s1
InChIKeySUWYFZCILCHFME-QHCPKHFHSA-N
XLogP3.50
TPSA120.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.92
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 90064245) is 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C[C@@]1(c2nn3ccc(Cl)c3c(=O)n2Cc2ccccn2)CC(F)(F)CN1c1ncnc2[nH]cc(C#N)c12.
What is the InChIKey of 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is SUWYFZCILCHFME-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H18ClF2N9O/c1-23(11-24(26,27)12-35(23)20-17-14(8-28)9-30-19(17)31-13-32-20)22-33-36-7-5-16(25)18(36)21(37)34(22)10-15-4-2-3-6-29-15/h2-7,9,13H,10-12H2,1H3,(H,30,31,32)/t23-/m0/s1.
What are the key properties of 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 521.92 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[5-chloro-4-oxo-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4,4-difluoro-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90064245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).