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

C20H18ClF2N5O — CID 166884412

IUPAC(2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc(C(=O)N3CCCC(F)(F)C3)cn1)C2
InChIInChI=1S/C20H18ClF2N5O/c21-15-4-12-6-16(7-17(12)13(5-15)8-24)27-19-25-9-14(10-26-19)18(29)28-3-1-2-20(22,23)11-28/h4-5,9-10,16H,1-3,6-7,11H2,(H,25,26,27)/t16-/m0/s1
InChIKeyCMIBSEVFLRWDFF-INIZCTEOSA-N
MW417.85 g/mol
LogP3.45
Rot. Bonds3

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

(2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 166884412) has the molecular formula C20H18ClF2N5O and a molecular weight of 417.85 g/mol. Its IUPAC name is (2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name(2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID166884412
Molecular FormulaC20H18ClF2N5O
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name(2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
SMILESN#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc(C(=O)N3CCCC(F)(F)C3)cn1)C2
InChIInChI=1S/C20H18ClF2N5O/c21-15-4-12-6-16(7-17(12)13(5-15)8-24)27-19-25-9-14(10-26-19)18(29)28-3-1-2-20(22,23)11-28/h4-5,9-10,16H,1-3,6-7,11H2,(H,25,26,27)/t16-/m0/s1
InChIKeyCMIBSEVFLRWDFF-INIZCTEOSA-N
XLogP3.45
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of (2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 166884412) is (2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for (2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for (2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is N#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc(C(=O)N3CCCC(F)(F)C3)cn1)C2.
What is the InChIKey of (2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is CMIBSEVFLRWDFF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClF2N5O/c21-15-4-12-6-16(7-17(12)13(5-15)8-24)27-19-25-9-14(10-26-19)18(29)28-3-1-2-20(22,23)11-28/h4-5,9-10,16H,1-3,6-7,11H2,(H,25,26,27)/t16-/m0/s1.
What are the key properties of (2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?
(2S)-6-chloro-2-[[5-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 417.85 g/mol, XLogP of 3.45, 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-(3,3-difluoropiperidine-1-carbonyl)pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 166884412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).