4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C27H27ClF3N5O4 — CID 58919817

IUPAC4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCN3CCCC3)c2)ccn1
InChIInChI=1S/C27H27ClF3N5O4/c1-32-25(37)23-14-19(7-8-33-23)40-18-6-4-5-17(13-18)34-26(38)35-22-15-20(27(29,30)31)21(28)16-24(22)39-12-11-36-9-2-3-10-36/h4-8,13-16H,2-3,9-12H2,1H3,(H,32,37)(H2,34,35,38)
InChIKeyNPSWVPNUZGFWGG-UHFFFAOYSA-N
MW577.99 g/mol
LogP6.02
Rot. Bonds9

About 4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 58919817) has the molecular formula C27H27ClF3N5O4 and a molecular weight of 577.99 g/mol. Its IUPAC name is 4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID58919817
Molecular FormulaC27H27ClF3N5O4
Molecular Weight577.99 g/mol
Exact Mass577.17
IUPAC Name4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCN3CCCC3)c2)ccn1
InChIInChI=1S/C27H27ClF3N5O4/c1-32-25(37)23-14-19(7-8-33-23)40-18-6-4-5-17(13-18)34-26(38)35-22-15-20(27(29,30)31)21(28)16-24(22)39-12-11-36-9-2-3-10-36/h4-8,13-16H,2-3,9-12H2,1H3,(H,32,37)(H2,34,35,38)
InChIKeyNPSWVPNUZGFWGG-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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Related Compounds

4-[3-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69490256
N-methyl-4-[3-[[2-[2-(methylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919866
N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 69490272
4-[3-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11306141
4-[4-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 56952741
4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69491472
4-[3-[[2-chloro-3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69490349
4-[4-[[4-chloro-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919833
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
CID 10196579
4-[3-[[3-(2-amino-2-methylpropoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69491484
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]phenoxy]-N-methylpyridine-2-carboxamide
CID 125337923
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 58919817) is 4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCN3CCCC3)c2)ccn1.
What is the InChIKey of 4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is NPSWVPNUZGFWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4/c1-32-25(37)23-14-19(7-8-33-23)40-18-6-4-5-17(13-18)34-26(38)35-22-15-20(27(29,30)31)21(28)16-24(22)39-12-11-36-9-2-3-10-36/h4-8,13-16H,2-3,9-12H2,1H3,(H,32,37)(H2,34,35,38).
What are the key properties of 4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(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-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58919817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).