[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

C18H17F6N5O2 — CID 71585006

IUPAC[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCNc1nc(Nc2cc(F)c(C(=O)N3C[C@H](F)[C@@H](F)C3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C18H17F6N5O2/c1-25-15-9(18(22,23)24)5-26-17(28-15)27-13-4-10(19)8(3-14(13)31-2)16(30)29-6-11(20)12(21)7-29/h3-5,11-12H,6-7H2,1-2H3,(H2,25,26,27,28)/t11-,12-/m0/s1
InChIKeyYWUUCRLWMKIJSJ-RYUDHWBXSA-N
MW449.36 g/mol
LogP3.56
Rot. Bonds5

About [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 71585006) has the molecular formula C18H17F6N5O2 and a molecular weight of 449.36 g/mol. Its IUPAC name is [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID71585006
Molecular FormulaC18H17F6N5O2
Molecular Weight449.36 g/mol
Exact Mass449.13
IUPAC Name[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCNc1nc(Nc2cc(F)c(C(=O)N3C[C@H](F)[C@@H](F)C3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C18H17F6N5O2/c1-25-15-9(18(22,23)24)5-26-17(28-15)27-13-4-10(19)8(3-14(13)31-2)16(30)29-6-11(20)12(21)7-29/h3-5,11-12H,6-7H2,1-2H3,(H2,25,26,27,28)/t11-,12-/m0/s1
InChIKeyYWUUCRLWMKIJSJ-RYUDHWBXSA-N
XLogP3.56
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone with MolForge

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Related Compounds

[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 71581814
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;4-methylbenzenesulfonic acid
CID 78357832
2-[4-[(3S,4S)-3,4-difluoropyrrolidine-1-carbonyl]-2-methoxyanilino]-4-(methylamino)pyrimidine-5-carbonitrile
CID 54754711
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide
CID 77494999
[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71584697
[3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate
CID 159983616
2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384870
[5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 58539110
2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 130384848
[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71585069

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 71585006) is [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is CNc1nc(Nc2cc(F)c(C(=O)N3C[C@H](F)[C@@H](F)C3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is YWUUCRLWMKIJSJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H17F6N5O2/c1-25-15-9(18(22,23)24)5-26-17(28-15)27-13-4-10(19)8(3-14(13)31-2)16(30)29-6-11(20)12(21)7-29/h3-5,11-12H,6-7H2,1-2H3,(H2,25,26,27,28)/t11-,12-/m0/s1.
What are the key properties of [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 449.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 71585006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).