trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C30H29F3N10O3 — CID 171758374

IUPACtrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(C(F)(F)F)c(N(C)Cc3cn4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)c4n3)n2)n1
InChIInChI=1S/C30H29F3N10O3/c1-15-6-7-34-24(36-15)19-9-20(19)27(45)39-28-35-10-21(30(31,32)33)25(38-28)40(2)12-18-13-42-11-17(16-4-5-16)8-22(26(42)37-18)43-14-23(44)41(3)29(43)46/h6-8,10-11,13,16,19-20H,4-5,9,12,14H2,1-3H3,(H,35,38,39,45)/t19-,20-/m0/s1
InChIKeyVBHLZEVKUTWFSO-PMACEKPBSA-N
MW634.62 g/mol
LogP3.90
Rot. Bonds8

About trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 171758374) has the molecular formula C30H29F3N10O3 and a molecular weight of 634.62 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID171758374
Molecular FormulaC30H29F3N10O3
Molecular Weight634.62 g/mol
Exact Mass634.24
IUPAC Nametrans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(C(F)(F)F)c(N(C)Cc3cn4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)c4n3)n2)n1
InChIInChI=1S/C30H29F3N10O3/c1-15-6-7-34-24(36-15)19-9-20(19)27(45)39-28-35-10-21(30(31,32)33)25(38-28)40(2)12-18-13-42-11-17(16-4-5-16)8-22(26(42)37-18)43-14-23(44)41(3)29(43)46/h6-8,10-11,13,16,19-20H,4-5,9,12,14H2,1-3H3,(H,35,38,39,45)/t19-,20-/m0/s1
InChIKeyVBHLZEVKUTWFSO-PMACEKPBSA-N
XLogP3.90
TPSA141.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 171758374) is trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is Cc1ccnc([C@H]2C[C@@H]2C(=O)Nc2ncc(C(F)(F)F)c(N(C)Cc3cn4cc(C5CC5)cc(N5CC(=O)N(C)C5=O)c4n3)n2)n1.
What is the InChIKey of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is VBHLZEVKUTWFSO-PMACEKPBSA-N. The full InChI is InChI=1S/C30H29F3N10O3/c1-15-6-7-34-24(36-15)19-9-20(19)27(45)39-28-35-10-21(30(31,32)33)25(38-28)40(2)12-18-13-42-11-17(16-4-5-16)8-22(26(42)37-18)43-14-23(44)41(3)29(43)46/h6-8,10-11,13,16,19-20H,4-5,9,12,14H2,1-3H3,(H,35,38,39,45)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 634.62 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-[[6-cyclopropyl-8-(3-methyl-2,4-dioxoimidazolidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl-methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 171758374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).