N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide

C23H29F3N8O3 — CID 118438588

IUPACN-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OC2CCNC2)ncn1
InChIInChI=1S/C23H29F3N8O3/c1-13-8-18(32-12-31-13)21(36)34-17-10-14(23(24,25)26)9-16(20(17)37-15-5-7-29-11-15)33-19(35)4-2-3-6-30-22(27)28/h8-10,12,15,29H,2-7,11H2,1H3,(H,33,35)(H,34,36)(H4,27,28,30)
InChIKeyLOBLIXRRSWZQLT-UHFFFAOYSA-N
MW522.53 g/mol
LogP2.18
Rot. Bonds10

About N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide

N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 118438588) has the molecular formula C23H29F3N8O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide
PubChem CID118438588
Molecular FormulaC23H29F3N8O3
Molecular Weight522.53 g/mol
Exact Mass522.23
IUPAC NameN-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OC2CCNC2)ncn1
InChIInChI=1S/C23H29F3N8O3/c1-13-8-18(32-12-31-13)21(36)34-17-10-14(23(24,25)26)9-16(20(17)37-15-5-7-29-11-15)33-19(35)4-2-3-6-30-22(27)28/h8-10,12,15,29H,2-7,11H2,1H3,(H,33,35)(H,34,36)(H4,27,28,30)
InChIKeyLOBLIXRRSWZQLT-UHFFFAOYSA-N
XLogP2.18
TPSA169.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Brilacidin
CID 25023695
Brilacidin Tetrahydrochloride
CID 45275360
N,6-dimethyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162651544
N-cyclopropyl-6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162655083
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162658767
6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
CID 71283236
(S)-6-(((2-oxopyrrolidin-3-yl)amino)methyl)-2-(4-(4-(trifluoromethyl)phenoxy)phenyl)pyrimidine-4-carboxamide
CID 118166476
6-((((R)-2-oxopyrrolidin-3-yl)amino)methyl)-2-(4-(4-(trifluoromethyl)phenoxy)cyclohex-1-en-1-yl)pyrimidine-4-carboxamide
CID 118166491
6-((3-Oxopiperazin-1-yl)-methyl)-2-(4-(4-(trifluoro-methyl)phenoxy)cyclohex-1-en-1-yl)pyrimidine-4-carboxamide
CID 118166493
6-((((S)-1-amino-1-oxopropan-2-yl)amino)methyl)-2-(4-(4-trifluoromethyl)phenoxy)cyclohex-1-en-1-yl)pyrimidine-4-carboxamide
CID 118182425
6-(((2S, 4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl)methyl)-2-(4-(4-(trifluoromethyl)-phenoxy)phenyl)pyrimidine-4-carboxamide
CID 138752868
[18F]Fmbp
CID 168433295

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide (CID 118438588) is N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2OC2CCNC2)ncn1.
What is the InChIKey of N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is LOBLIXRRSWZQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N8O3/c1-13-8-18(32-12-31-13)21(36)34-17-10-14(23(24,25)26)9-16(20(17)37-15-5-7-29-11-15)33-19(35)4-2-3-6-30-22(27)28/h8-10,12,15,29H,2-7,11H2,1H3,(H,33,35)(H,34,36)(H4,27,28,30).
What are the key properties of N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide?
N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 2.18, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 118438588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).