(3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

C24H20F2N6O — CID 137387827

IUPAC(3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2C1
InChIInChI=1S/C24H20F2N6O/c25-24(26)9-18(10-24)23(33)32-12-15-2-1-14(7-17(15)13-32)22-27-6-5-21(30-22)29-19-3-4-20-16(8-19)11-28-31-20/h1-8,11,18H,9-10,12-13H2,(H,28,31)(H,27,29,30)
InChIKeyRHNKCWWZLYAVTC-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.65
Rot. Bonds4

About (3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

(3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 137387827) has the molecular formula C24H20F2N6O and a molecular weight of 446.46 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID137387827
Molecular FormulaC24H20F2N6O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name(3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2C1
InChIInChI=1S/C24H20F2N6O/c25-24(26)9-18(10-24)23(33)32-12-15-2-1-14(7-17(15)13-32)22-27-6-5-21(30-22)29-19-3-4-20-16(8-19)11-28-31-20/h1-8,11,18H,9-10,12-13H2,(H,28,31)(H,27,29,30)
InChIKeyRHNKCWWZLYAVTC-UHFFFAOYSA-N
XLogP4.65
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (CID 137387827) is (3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is O=C(C1CC(F)(F)C1)N1Cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is RHNKCWWZLYAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O/c25-24(26)9-18(10-24)23(33)32-12-15-2-1-14(7-17(15)13-32)22-27-6-5-21(30-22)29-19-3-4-20-16(8-19)11-28-31-20/h1-8,11,18H,9-10,12-13H2,(H,28,31)(H,27,29,30).
What are the key properties of (3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
(3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 446.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 137387827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).