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

C29H31ClF2N6O4 — CID 70886900

IUPAC4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-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@H]3C)n1
InChIInChI=1S/C29H31ClF2N6O4/c1-14(2)38-9-8-21(20(32)13-38)35-26(39)17-10-24(41-4)22(11-19(17)31)36-29-33-12-18(30)28(37-29)42-23-7-5-6-16-15(3)34-27(40)25(16)23/h5-7,10-12,14-15,20-21H,8-9,13H2,1-4H3,(H,34,40)(H,35,39)(H,33,36,37)/t15-,20+,21-/m0/s1
InChIKeyRWBRIKNHBTWGAU-RVHYNSKXSA-N
MW601.05 g/mol
LogP5.17
Rot. Bonds8

About 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-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-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide (PubChem CID 70886900) has the molecular formula C29H31ClF2N6O4 and a molecular weight of 601.05 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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide
PubChem CID70886900
Molecular FormulaC29H31ClF2N6O4
Molecular Weight601.05 g/mol
Exact Mass600.21
IUPAC Name4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-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@H]3C)n1
InChIInChI=1S/C29H31ClF2N6O4/c1-14(2)38-9-8-21(20(32)13-38)35-26(39)17-10-24(41-4)22(11-19(17)31)36-29-33-12-18(30)28(37-29)42-23-7-5-6-16-15(3)34-27(40)25(16)23/h5-7,10-12,14-15,20-21H,8-9,13H2,1-4H3,(H,34,40)(H,35,39)(H,33,36,37)/t15-,20+,21-/m0/s1
InChIKeyRWBRIKNHBTWGAU-RVHYNSKXSA-N
XLogP5.17
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.05
LogP ≤ 55.17
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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-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]-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-methyl-3-oxo-1,2-dihydroisoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide (CID 70886900) is 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-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-methyl-3-oxo-1,2-dihydroisoindol-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-methyl-3-oxo-1,2-dihydroisoindol-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@H]3C)n1.
What is the InChIKey of 4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-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 RWBRIKNHBTWGAU-RVHYNSKXSA-N. The full InChI is InChI=1S/C29H31ClF2N6O4/c1-14(2)38-9-8-21(20(32)13-38)35-26(39)17-10-24(41-4)22(11-19(17)31)36-29-33-12-18(30)28(37-29)42-23-7-5-6-16-15(3)34-27(40)25(16)23/h5-7,10-12,14-15,20-21H,8-9,13H2,1-4H3,(H,34,40)(H,35,39)(H,33,36,37)/t15-,20+,21-/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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide?
4-[[5-chloro-4-[[(1S)-1-methyl-3-oxo-1,2-dihydroisoindol-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 601.05 g/mol, XLogP of 5.17, 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]-2-fluoro-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-methoxybenzamide is sourced from PubChem (CID 70886900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).