(1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide

C18H22F2N6OS — CID 166462634

IUPAC(1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)[C@@H]4CC4(F)F)C3)n2)sn1
InChIInChI=1S/C18H22F2N6OS/c1-10-6-21-16(23-13-4-11(2)25-28-13)24-14(10)26-8-17(3,9-26)7-22-15(27)12-5-18(12,19)20/h4,6,12H,5,7-9H2,1-3H3,(H,22,27)(H,21,23,24)/t12-/m0/s1
InChIKeyRFHXKYVJXDAXDG-LBPRGKRZSA-N
MW408.48 g/mol
LogP2.89
Rot. Bonds6

About (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide

(1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 166462634) has the molecular formula C18H22F2N6OS and a molecular weight of 408.48 g/mol. Its IUPAC name is (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide
PubChem CID166462634
Molecular FormulaC18H22F2N6OS
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name(1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)[C@@H]4CC4(F)F)C3)n2)sn1
InChIInChI=1S/C18H22F2N6OS/c1-10-6-21-16(23-13-4-11(2)25-28-13)24-14(10)26-8-17(3,9-26)7-22-15(27)12-5-18(12,19)20/h4,6,12H,5,7-9H2,1-3H3,(H,22,27)(H,21,23,24)/t12-/m0/s1
InChIKeyRFHXKYVJXDAXDG-LBPRGKRZSA-N
XLogP2.89
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

CID 172446055
CID 172446055
CID 166462635
CID 166462635
CID 166462656
CID 166462656
CID 166462657
CID 166462657
CID 175542487
CID 175542487
CID 176723487
CID 176723487
CID 176723549
CID 176723549
CID 176723577
CID 176723577
CID 176723578
CID 176723578
CID 176723587
CID 176723587
CID 176723602
CID 176723602
CID 176723608
CID 176723608

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide (CID 166462634) is (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide is Cc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)[C@@H]4CC4(F)F)C3)n2)sn1.
What is the InChIKey of (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is RFHXKYVJXDAXDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22F2N6OS/c1-10-6-21-16(23-13-4-11(2)25-28-13)24-14(10)26-8-17(3,9-26)7-22-15(27)12-5-18(12,19)20/h4,6,12H,5,7-9H2,1-3H3,(H,22,27)(H,21,23,24)/t12-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide?
(1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166462634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).