5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide

C31H33ClF4N8O4 — CID 167216441

IUPAC5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
SMILESCCN(C[C@H]1C[C@H](C)CN1CC(F)(F)F)c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIInChI=1S/C31H33ClF4N8O4/c1-4-42(11-18-5-16(2)10-44(18)14-31(34,35)36)24-8-23(21(32)9-38-24)40-25(45)13-43-12-20(26-29(43)39-15-41(3)30(26)48)17-6-19(28(37)47)27(46)22(33)7-17/h6-9,12,15-16,18,46H,4-5,10-11,13-14H2,1-3H3,(H2,37,47)(H,38,40,45)/t16-,18+/m0/s1
InChIKeyXBVQFPUALITYCJ-FUHWJXTLSA-N
MW693.10 g/mol
LogP4.13
Rot. Bonds10

About 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide

5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide (PubChem CID 167216441) has the molecular formula C31H33ClF4N8O4 and a molecular weight of 693.10 g/mol. Its IUPAC name is 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
PubChem CID167216441
Molecular FormulaC31H33ClF4N8O4
Molecular Weight693.10 g/mol
Exact Mass692.22
IUPAC Name5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
SMILESCCN(C[C@H]1C[C@H](C)CN1CC(F)(F)F)c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIInChI=1S/C31H33ClF4N8O4/c1-4-42(11-18-5-16(2)10-44(18)14-31(34,35)36)24-8-23(21(32)9-38-24)40-25(45)13-43-12-20(26-29(43)39-15-41(3)30(26)48)17-6-19(28(37)47)27(46)22(33)7-17/h6-9,12,15-16,18,46H,4-5,10-11,13-14H2,1-3H3,(H2,37,47)(H,38,40,45)/t16-,18+/m0/s1
InChIKeyXBVQFPUALITYCJ-FUHWJXTLSA-N
XLogP4.13
TPSA151.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.10
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?
The IUPAC name of 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide (CID 167216441) is 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide.
What is the SMILES notation for 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?
The canonical SMILES for 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide is CCN(C[C@H]1C[C@H](C)CN1CC(F)(F)F)c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1.
What is the InChIKey of 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?
The InChIKey is XBVQFPUALITYCJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C31H33ClF4N8O4/c1-4-42(11-18-5-16(2)10-44(18)14-31(34,35)36)24-8-23(21(32)9-38-24)40-25(45)13-43-12-20(26-29(43)39-15-41(3)30(26)48)17-6-19(28(37)47)27(46)22(33)7-17/h6-9,12,15-16,18,46H,4-5,10-11,13-14H2,1-3H3,(H2,37,47)(H,38,40,45)/t16-,18+/m0/s1.
What are the key properties of 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?
5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide has a molecular weight of 693.10 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-[[5-chloro-2-[ethyl-[[(2R,4S)-4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 167216441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).