N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide

C29H32F4N6O4 — CID 157048452

IUPACN-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide
SMILESCC1(n2ccc(C(=O)NCc3nc(-c4cc5c(N[C@@H]6CCOC[C@@H]6F)cccc5n4CC(F)(F)F)no3)c2)CCOCC1
InChIInChI=1S/C29H32F4N6O4/c1-28(7-11-41-12-8-28)38-9-5-18(15-38)27(40)34-14-25-36-26(37-43-25)24-13-19-21(35-22-6-10-42-16-20(22)30)3-2-4-23(19)39(24)17-29(31,32)33/h2-5,9,13,15,20,22,35H,6-8,10-12,14,16-17H2,1H3,(H,34,40)/t20-,22+/m0/s1
InChIKeyLVSDKKVHQGJZNW-RBBKRZOGSA-N
MW604.61 g/mol
LogP5.05
Rot. Bonds8

About N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide

N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide (PubChem CID 157048452) has the molecular formula C29H32F4N6O4 and a molecular weight of 604.61 g/mol. Its IUPAC name is N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide
PubChem CID157048452
Molecular FormulaC29H32F4N6O4
Molecular Weight604.61 g/mol
Exact Mass604.24
IUPAC NameN-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide
SMILESCC1(n2ccc(C(=O)NCc3nc(-c4cc5c(N[C@@H]6CCOC[C@@H]6F)cccc5n4CC(F)(F)F)no3)c2)CCOCC1
InChIInChI=1S/C29H32F4N6O4/c1-28(7-11-41-12-8-28)38-9-5-18(15-38)27(40)34-14-25-36-26(37-43-25)24-13-19-21(35-22-6-10-42-16-20(22)30)3-2-4-23(19)39(24)17-29(31,32)33/h2-5,9,13,15,20,22,35H,6-8,10-12,14,16-17H2,1H3,(H,34,40)/t20-,22+/m0/s1
InChIKeyLVSDKKVHQGJZNW-RBBKRZOGSA-N
XLogP5.05
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide with MolForge

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Related Compounds

1-tert-butyl-N-[[3-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157048206
1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
CID 157047988
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide
CID 157047307
1-(3-fluorocyclopentyl)-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157047770
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-fluoropropan-2-yl)pyrrole-3-carboxamide
CID 157047950
N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide
CID 157047941
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide
CID 157047363
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]indolizine-2-carboxamide
CID 157047476
1-tert-butyl-N-[[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157048236
1-[(1S,2S)-2-ethoxycyclopentyl]-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrole-3-carboxamide
CID 157047656
1-tert-butyl-N-[[3-[4-[[(1R,2S)-2-fluorocyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
CID 157047321
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 166562375

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide (CID 157048452) is N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide is CC1(n2ccc(C(=O)NCc3nc(-c4cc5c(N[C@@H]6CCOC[C@@H]6F)cccc5n4CC(F)(F)F)no3)c2)CCOCC1.
What is the InChIKey of N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide?
The InChIKey is LVSDKKVHQGJZNW-RBBKRZOGSA-N. The full InChI is InChI=1S/C29H32F4N6O4/c1-28(7-11-41-12-8-28)38-9-5-18(15-38)27(40)34-14-25-36-26(37-43-25)24-13-19-21(35-22-6-10-42-16-20(22)30)3-2-4-23(19)39(24)17-29(31,32)33/h2-5,9,13,15,20,22,35H,6-8,10-12,14,16-17H2,1H3,(H,34,40)/t20-,22+/m0/s1.
What are the key properties of N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide?
N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide has a molecular weight of 604.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methyloxan-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 157048452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).