(2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

C19H16ClF2N5O — CID 162384958

IUPAC(2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(C(CF)CF)C3=O)C2
InChIInChI=1S/C19H16ClF2N5O/c20-12-1-10-3-13(4-15(10)11(2-12)7-23)25-19-24-8-16-17(26-19)9-27(18(16)28)14(5-21)6-22/h1-2,8,13-14H,3-6,9H2,(H,24,25,26)/t13-/m0/s1
InChIKeyHRWJCSQMSRJUSB-ZDUSSCGKSA-N
MW403.82 g/mol
LogP2.84
Rot. Bonds5

About (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

(2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 162384958) has the molecular formula C19H16ClF2N5O and a molecular weight of 403.82 g/mol. Its IUPAC name is (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name(2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID162384958
Molecular FormulaC19H16ClF2N5O
Molecular Weight403.82 g/mol
Exact Mass403.10
IUPAC Name(2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(C(CF)CF)C3=O)C2
InChIInChI=1S/C19H16ClF2N5O/c20-12-1-10-3-13(4-15(10)11(2-12)7-23)25-19-24-8-16-17(26-19)9-27(18(16)28)14(5-21)6-22/h1-2,8,13-14H,3-6,9H2,(H,24,25,26)/t13-/m0/s1
InChIKeyHRWJCSQMSRJUSB-ZDUSSCGKSA-N
XLogP2.84
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 162384958) is (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is N#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(C(CF)CF)C3=O)C2.
What is the InChIKey of (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is HRWJCSQMSRJUSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16ClF2N5O/c20-12-1-10-3-13(4-15(10)11(2-12)7-23)25-19-24-8-16-17(26-19)9-27(18(16)28)14(5-21)6-22/h1-2,8,13-14H,3-6,9H2,(H,24,25,26)/t13-/m0/s1.
What are the key properties of (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
(2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 403.82 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-[[6-(1,3-difluoropropan-2-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 162384958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).