KMQWODJWGKGDKP-FQEVSTJZSA-N

C₃₁H₃₁F₄N₇O₂ — CID 58587764

About KMQWODJWGKGDKP-FQEVSTJZSA-N

KMQWODJWGKGDKP-FQEVSTJZSA-N (PubChem CID 58587764) has the molecular formula C₃₁H₃₁F₄N₇O₂ and a molecular weight of 609.63 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: KMQWODJWGKGDKP-FQEVSTJZSA-N
• PubChem CID: 58587764
• Molecular Formula: C₃₁H₃₁F₄N₇O₂
• Molecular Weight: 609.63 g/mol
• Exact Mass: 609.25
• IUPAC Name: 2-fluoro-4-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c(F)cc2C)n1
• InChI: InChI=1S/C31H31F4N7O2/c1-18-14-23(32)22(16-27(18)44-29-21(6-5-11-37-29)24-9-12-38-30(36-2)40-24)28(43)39-25-15-19(31(33,34)35)7-8-26(25)42(4)20-10-13-41(3)17-20/h5-9,11-12,14-16,20H,10,13,17H2,1-4H3,(H,39,43)(H,36,38,40)/t20-/m0/s1
• InChIKey: KMQWODJWGKGDKP-FQEVSTJZSA-N
• XLogP: 6.23
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of KMQWODJWGKGDKP-FQEVSTJZSA-N?

The IUPAC name of KMQWODJWGKGDKP-FQEVSTJZSA-N (CID 58587764) is 2-fluoro-4-methyl-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for KMQWODJWGKGDKP-FQEVSTJZSA-N?

The canonical SMILES for KMQWODJWGKGDKP-FQEVSTJZSA-N is CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c(F)cc2C)n1.

What is the InChIKey of KMQWODJWGKGDKP-FQEVSTJZSA-N?

The InChIKey is KMQWODJWGKGDKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H31F4N7O2/c1-18-14-23(32)22(16-27(18)44-29-21(6-5-11-37-29)24-9-12-38-30(36-2)40-24)28(43)39-25-15-19(31(33,34)35)7-8-26(25)42(4)20-10-13-41(3)17-20/h5-9,11-12,14-16,20H,10,13,17H2,1-4H3,(H,39,43)(H,36,38,40)/t20-/m0/s1.

What are the key properties of KMQWODJWGKGDKP-FQEVSTJZSA-N?

KMQWODJWGKGDKP-FQEVSTJZSA-N has a molecular weight of 609.63 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for KMQWODJWGKGDKP-FQEVSTJZSA-N is sourced from PubChem (CID 58587764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58587764 — identifiers, structure, computed properties (public domain)

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