3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide

C23H23ClF3N5O4 — CID 129112975

IUPAC3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
SMILESCNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cn2)c1C(=O)NCCC1(O)CC1
InChIInChI=1S/C23H23ClF3N5O4/c1-28-19-18(20(33)29-10-9-22(34)7-8-22)32(13-15-6-5-14(24)12-30-15)21(31-19)35-16-3-2-4-17(11-16)36-23(25,26)27/h2-6,11-12,28,34H,7-10,13H2,1H3,(H,29,33)
InChIKeyGNSWDSDOHHMXKC-UHFFFAOYSA-N
MW525.92 g/mol
LogP4.36
Rot. Bonds10

About 3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide

3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide (PubChem CID 129112975) has the molecular formula C23H23ClF3N5O4 and a molecular weight of 525.92 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
PubChem CID129112975
Molecular FormulaC23H23ClF3N5O4
Molecular Weight525.92 g/mol
Exact Mass525.14
IUPAC Name3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
SMILESCNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cn2)c1C(=O)NCCC1(O)CC1
InChIInChI=1S/C23H23ClF3N5O4/c1-28-19-18(20(33)29-10-9-22(34)7-8-22)32(13-15-6-5-14(24)12-30-15)21(31-19)35-16-3-2-4-17(11-16)36-23(25,26)27/h2-6,11-12,28,34H,7-10,13H2,1H3,(H,29,33)
InChIKeyGNSWDSDOHHMXKC-UHFFFAOYSA-N
XLogP4.36
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.92
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide (CID 129112975) is 3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide is CNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cn2)c1C(=O)NCCC1(O)CC1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?
The InChIKey is GNSWDSDOHHMXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O4/c1-28-19-18(20(33)29-10-9-22(34)7-8-22)32(13-15-6-5-14(24)12-30-15)21(31-19)35-16-3-2-4-17(11-16)36-23(25,26)27/h2-6,11-12,28,34H,7-10,13H2,1H3,(H,29,33).
What are the key properties of 3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?
3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide has a molecular weight of 525.92 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide is sourced from PubChem (CID 129112975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).