(1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile

C21H15F2N5O — CID 163456910

IUPAC(1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CC[C@@H]2Oc1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1
InChIInChI=1S/C21H15F2N5O/c22-21(23)28-11-14(10-25-28)20-17-8-15(3-5-18(17)26-27-20)29-19-6-2-13-7-12(9-24)1-4-16(13)19/h1,3-5,7-8,10-11,19,21H,2,6H2,(H,26,27)/t19-/m0/s1
InChIKeyBLGCGZIPTRGBHS-IBGZPJMESA-N
MW391.38 g/mol
LogP4.76
Rot. Bonds4

About (1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile

(1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 163456910) has the molecular formula C21H15F2N5O and a molecular weight of 391.38 g/mol. Its IUPAC name is (1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID163456910
Molecular FormulaC21H15F2N5O
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name(1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CC[C@@H]2Oc1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1
InChIInChI=1S/C21H15F2N5O/c22-21(23)28-11-14(10-25-28)20-17-8-15(3-5-18(17)26-27-20)29-19-6-2-13-7-12(9-24)1-4-16(13)19/h1,3-5,7-8,10-11,19,21H,2,6H2,(H,26,27)/t19-/m0/s1
InChIKeyBLGCGZIPTRGBHS-IBGZPJMESA-N
XLogP4.76
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile (CID 163456910) is (1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile is N#Cc1ccc2c(c1)CC[C@@H]2Oc1ccc2[nH]nc(-c3cnn(C(F)F)c3)c2c1.
What is the InChIKey of (1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is BLGCGZIPTRGBHS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H15F2N5O/c22-21(23)28-11-14(10-25-28)20-17-8-15(3-5-18(17)26-27-20)29-19-6-2-13-7-12(9-24)1-4-16(13)19/h1,3-5,7-8,10-11,19,21H,2,6H2,(H,26,27)/t19-/m0/s1.
What are the key properties of (1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile?
(1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 391.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 163456910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).