4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide

C28H29ClF2N6O4 — CID 70886897

IUPAC4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCCN1CC[C@H](NC(=O)c2cc(OC)c(Nc3ncc(Cl)c(Oc4cccc5c4C(=O)N[C@H]5C)n3)cc2F)[C@H](F)C1
InChIInChI=1S/C28H29ClF2N6O4/c1-4-37-9-8-20(19(31)13-37)34-25(38)16-10-23(40-3)21(11-18(16)30)35-28-32-12-17(29)27(36-28)41-22-7-5-6-15-14(2)33-26(39)24(15)22/h5-7,10-12,14,19-20H,4,8-9,13H2,1-3H3,(H,33,39)(H,34,38)(H,32,35,36)/t14-,19+,20-/m0/s1
InChIKeyFHOLSKNRSVPPTH-KPOBHBOGSA-N
MW587.03 g/mol
LogP4.78
Rot. Bonds8

About 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide

4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 70886897) has the molecular formula C28H29ClF2N6O4 and a molecular weight of 587.03 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide
PubChem CID70886897
Molecular FormulaC28H29ClF2N6O4
Molecular Weight587.03 g/mol
Exact Mass586.19
IUPAC Name4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCCN1CC[C@H](NC(=O)c2cc(OC)c(Nc3ncc(Cl)c(Oc4cccc5c4C(=O)N[C@H]5C)n3)cc2F)[C@H](F)C1
InChIInChI=1S/C28H29ClF2N6O4/c1-4-37-9-8-20(19(31)13-37)34-25(38)16-10-23(40-3)21(11-18(16)30)35-28-32-12-17(29)27(36-28)41-22-7-5-6-15-14(2)33-26(39)24(15)22/h5-7,10-12,14,19-20H,4,8-9,13H2,1-3H3,(H,33,39)(H,34,38)(H,32,35,36)/t14-,19+,20-/m0/s1
InChIKeyFHOLSKNRSVPPTH-KPOBHBOGSA-N
XLogP4.78
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.03
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The IUPAC name of 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 70886897) is 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide.
What is the SMILES notation for 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The canonical SMILES for 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide is CCN1CC[C@H](NC(=O)c2cc(OC)c(Nc3ncc(Cl)c(Oc4cccc5c4C(=O)N[C@H]5C)n3)cc2F)[C@H](F)C1.
What is the InChIKey of 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The InChIKey is FHOLSKNRSVPPTH-KPOBHBOGSA-N. The full InChI is InChI=1S/C28H29ClF2N6O4/c1-4-37-9-8-20(19(31)13-37)34-25(38)16-10-23(40-3)21(11-18(16)30)35-28-32-12-17(29)27(36-28)41-22-7-5-6-15-14(2)33-26(39)24(15)22/h5-7,10-12,14,19-20H,4,8-9,13H2,1-3H3,(H,33,39)(H,34,38)(H,32,35,36)/t14-,19+,20-/m0/s1.
What are the key properties of 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide?
4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 587.03 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 70886897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).