[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone

C18H17ClF2N4O — CID 151086574

IUPAC[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone
SMILESO=C(c1cnc(NC2Cc3ccc(Cl)cc3C2)nc1)N1CCC1C(F)F
InChIInChI=1S/C18H17ClF2N4O/c19-13-2-1-10-6-14(7-11(10)5-13)24-18-22-8-12(9-23-18)17(26)25-4-3-15(25)16(20)21/h1-2,5,8-9,14-16H,3-4,6-7H2,(H,22,23,24)
InChIKeyMLFQCVDHXXRKQA-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.19
Rot. Bonds4

About [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone

[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone (PubChem CID 151086574) has the molecular formula C18H17ClF2N4O and a molecular weight of 378.81 g/mol. Its IUPAC name is [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone
PubChem CID151086574
Molecular FormulaC18H17ClF2N4O
Molecular Weight378.81 g/mol
Exact Mass378.11
IUPAC Name[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone
SMILESO=C(c1cnc(NC2Cc3ccc(Cl)cc3C2)nc1)N1CCC1C(F)F
InChIInChI=1S/C18H17ClF2N4O/c19-13-2-1-10-6-14(7-11(10)5-13)24-18-22-8-12(9-23-18)17(26)25-4-3-15(25)16(20)21/h1-2,5,8-9,14-16H,3-4,6-7H2,(H,22,23,24)
InChIKeyMLFQCVDHXXRKQA-UHFFFAOYSA-N
XLogP3.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone?
The IUPAC name of [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone (CID 151086574) is [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone?
The canonical SMILES for [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone is O=C(c1cnc(NC2Cc3ccc(Cl)cc3C2)nc1)N1CCC1C(F)F.
What is the InChIKey of [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone?
The InChIKey is MLFQCVDHXXRKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O/c19-13-2-1-10-6-14(7-11(10)5-13)24-18-22-8-12(9-23-18)17(26)25-4-3-15(25)16(20)21/h1-2,5,8-9,14-16H,3-4,6-7H2,(H,22,23,24).
What are the key properties of [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone?
[2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone has a molecular weight of 378.81 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-[2-(difluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 151086574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).