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

C31H31F4N7O2 — CID 58587764

IUPAC2-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
SMILESCNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c(F)cc2C)n1
InChIInChI=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
InChIKeyKMQWODJWGKGDKP-FQEVSTJZSA-N
MW609.63 g/mol
LogP6.23
Rot. Bonds8

About 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

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 (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 Name2-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
PubChem CID58587764
Molecular FormulaC31H31F4N7O2
Molecular Weight609.63 g/mol
Exact Mass609.25
IUPAC Name2-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
SMILESCNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c(F)cc2C)n1
InChIInChI=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
InChIKeyKMQWODJWGKGDKP-FQEVSTJZSA-N
XLogP6.23
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (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 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?
The canonical SMILES for 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 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 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?
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 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?
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 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 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 is sourced from PubChem (CID 58587764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).