4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C27H27ClF3N5O4 — CID 11512587

IUPAC4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(OCCN4CCCC4)c3C(F)(F)F)c2)ccn1
InChIInChI=1S/C27H27ClF3N5O4/c1-32-25(37)22-16-19(9-10-33-22)40-18-6-4-5-17(15-18)34-26(38)35-21-8-7-20(28)24(23(21)27(29,30)31)39-14-13-36-11-2-3-12-36/h4-10,15-16H,2-3,11-14H2,1H3,(H,32,37)(H2,34,35,38)
InChIKeySLPTWVLHHVRCDF-UHFFFAOYSA-N
MW577.99 g/mol
LogP6.02
Rot. Bonds9

About 4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 11512587) has the molecular formula C27H27ClF3N5O4 and a molecular weight of 577.99 g/mol. Its IUPAC name is 4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID11512587
Molecular FormulaC27H27ClF3N5O4
Molecular Weight577.99 g/mol
Exact Mass577.17
IUPAC Name4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(OCCN4CCCC4)c3C(F)(F)F)c2)ccn1
InChIInChI=1S/C27H27ClF3N5O4/c1-32-25(37)22-16-19(9-10-33-22)40-18-6-4-5-17(15-18)34-26(38)35-21-8-7-20(28)24(23(21)27(29,30)31)39-14-13-36-11-2-3-12-36/h4-10,15-16H,2-3,11-14H2,1H3,(H,32,37)(H2,34,35,38)
InChIKeySLPTWVLHHVRCDF-UHFFFAOYSA-N
XLogP6.02
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.99
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 11512587) is 4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(OCCN4CCCC4)c3C(F)(F)F)c2)ccn1.
What is the InChIKey of 4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is SLPTWVLHHVRCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4/c1-32-25(37)22-16-19(9-10-33-22)40-18-6-4-5-17(15-18)34-26(38)35-21-8-7-20(28)24(23(21)27(29,30)31)39-14-13-36-11-2-3-12-36/h4-10,15-16H,2-3,11-14H2,1H3,(H,32,37)(H2,34,35,38).
What are the key properties of 4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 577.99 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-chloro-3-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11512587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).