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

C29H31ClF2N6O4 — CID 58522606

IUPAC4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-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)[C@H]5C)n3)cc2F)[C@H](F)C1
InChIInChI=1S/C29H31ClF2N6O4/c1-5-38-10-9-21(20(32)14-38)34-26(39)17-11-24(41-4)22(12-19(17)31)35-29-33-13-18(30)27(36-29)42-23-8-6-7-16-15(2)37(3)28(40)25(16)23/h6-8,11-13,15,20-21H,5,9-10,14H2,1-4H3,(H,34,39)(H,33,35,36)/t15-,20+,21-/m0/s1
InChIKeyNNOVURDJSCRJTF-RVHYNSKXSA-N
MW601.05 g/mol
LogP5.12
Rot. Bonds8

About 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-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)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 58522606) has the molecular formula C29H31ClF2N6O4 and a molecular weight of 601.05 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-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)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide
PubChem CID58522606
Molecular FormulaC29H31ClF2N6O4
Molecular Weight601.05 g/mol
Exact Mass600.21
IUPAC Name4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-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)[C@H]5C)n3)cc2F)[C@H](F)C1
InChIInChI=1S/C29H31ClF2N6O4/c1-5-38-10-9-21(20(32)14-38)34-26(39)17-11-24(41-4)22(12-19(17)31)35-29-33-13-18(30)27(36-29)42-23-8-6-7-16-15(2)37(3)28(40)25(16)23/h6-8,11-13,15,20-21H,5,9-10,14H2,1-4H3,(H,34,39)(H,33,35,36)/t15-,20+,21-/m0/s1
InChIKeyNNOVURDJSCRJTF-RVHYNSKXSA-N
XLogP5.12
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.05
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-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)-1,2-dimethyl-3-oxo-1H-isoindol-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)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 58522606) is 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-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)-1,2-dimethyl-3-oxo-1H-isoindol-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)-1,2-dimethyl-3-oxo-1H-isoindol-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)[C@H]5C)n3)cc2F)[C@H](F)C1.
What is the InChIKey of 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-1-ethyl-3-fluoropiperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The InChIKey is NNOVURDJSCRJTF-RVHYNSKXSA-N. The full InChI is InChI=1S/C29H31ClF2N6O4/c1-5-38-10-9-21(20(32)14-38)34-26(39)17-11-24(41-4)22(12-19(17)31)35-29-33-13-18(30)27(36-29)42-23-8-6-7-16-15(2)37(3)28(40)25(16)23/h6-8,11-13,15,20-21H,5,9-10,14H2,1-4H3,(H,34,39)(H,33,35,36)/t15-,20+,21-/m0/s1.
What are the key properties of 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-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)-1,2-dimethyl-3-oxo-1H-isoindol-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 601.05 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-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 58522606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).