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

C30H33ClF2N6O4 — CID 58522641

IUPAC4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2CCN(C(C)C)C[C@H]2F)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@H]3C)n1
InChIInChI=1S/C30H33ClF2N6O4/c1-15(2)39-10-9-22(21(33)14-39)35-27(40)18-11-25(42-5)23(12-20(18)32)36-30-34-13-19(31)28(37-30)43-24-8-6-7-17-16(3)38(4)29(41)26(17)24/h6-8,11-13,15-16,21-22H,9-10,14H2,1-5H3,(H,35,40)(H,34,36,37)/t16-,21+,22-/m0/s1
InChIKeyXJRWCPZGHQLUHK-USCONSEESA-N
MW615.08 g/mol
LogP5.51
Rot. Bonds8

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

4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide (PubChem CID 58522641) has the molecular formula C30H33ClF2N6O4 and a molecular weight of 615.08 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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide
PubChem CID58522641
Molecular FormulaC30H33ClF2N6O4
Molecular Weight615.08 g/mol
Exact Mass614.22
IUPAC Name4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2CCN(C(C)C)C[C@H]2F)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@H]3C)n1
InChIInChI=1S/C30H33ClF2N6O4/c1-15(2)39-10-9-22(21(33)14-39)35-27(40)18-11-25(42-5)23(12-20(18)32)36-30-34-13-19(31)28(37-30)43-24-8-6-7-17-16(3)38(4)29(41)26(17)24/h6-8,11-13,15-16,21-22H,9-10,14H2,1-5H3,(H,35,40)(H,34,36,37)/t16-,21+,22-/m0/s1
InChIKeyXJRWCPZGHQLUHK-USCONSEESA-N
XLogP5.51
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.08
LogP ≤ 55.51
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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide (CID 58522641) is 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide is COc1cc(C(=O)N[C@H]2CCN(C(C)C)C[C@H]2F)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)[C@H]3C)n1.
What is the InChIKey of 4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide?
The InChIKey is XJRWCPZGHQLUHK-USCONSEESA-N. The full InChI is InChI=1S/C30H33ClF2N6O4/c1-15(2)39-10-9-22(21(33)14-39)35-27(40)18-11-25(42-5)23(12-20(18)32)36-30-34-13-19(31)28(37-30)43-24-8-6-7-17-16(3)38(4)29(41)26(17)24/h6-8,11-13,15-16,21-22H,9-10,14H2,1-5H3,(H,35,40)(H,34,36,37)/t16-,21+,22-/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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide?
4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide has a molecular weight of 615.08 g/mol, XLogP of 5.51, 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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide is sourced from PubChem (CID 58522641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).