(2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

C21H18ClF2N5O — CID 167436447

IUPAC(2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc(C(=O)N3CCC34CC(F)(F)C4)cn1)C2
InChIInChI=1S/C21H18ClF2N5O/c22-15-3-12-5-16(6-17(12)13(4-15)7-25)28-19-26-8-14(9-27-19)18(30)29-2-1-20(29)10-21(23,24)11-20/h3-4,8-9,16H,1-2,5-6,10-11H2,(H,26,27,28)/t16-/m0/s1
InChIKeyATNASTPUZYCYEE-INIZCTEOSA-N
MW429.86 g/mol
LogP3.59
Rot. Bonds3

About (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

(2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 167436447) has the molecular formula C21H18ClF2N5O and a molecular weight of 429.86 g/mol. Its IUPAC name is (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name(2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID167436447
Molecular FormulaC21H18ClF2N5O
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name(2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc(C(=O)N3CCC34CC(F)(F)C4)cn1)C2
InChIInChI=1S/C21H18ClF2N5O/c22-15-3-12-5-16(6-17(12)13(4-15)7-25)28-19-26-8-14(9-27-19)18(30)29-2-1-20(29)10-21(23,24)11-20/h3-4,8-9,16H,1-2,5-6,10-11H2,(H,26,27,28)/t16-/m0/s1
InChIKeyATNASTPUZYCYEE-INIZCTEOSA-N
XLogP3.59
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 167436447) is (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is N#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc(C(=O)N3CCC34CC(F)(F)C4)cn1)C2.
What is the InChIKey of (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is ATNASTPUZYCYEE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClF2N5O/c22-15-3-12-5-16(6-17(12)13(4-15)7-25)28-19-26-8-14(9-27-19)18(30)29-2-1-20(29)10-21(23,24)11-20/h3-4,8-9,16H,1-2,5-6,10-11H2,(H,26,27,28)/t16-/m0/s1.
What are the key properties of (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
(2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 429.86 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-[[5-(6,6-difluoro-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 167436447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).