N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide

C31H30ClF3N6O2 — CID 58396369

IUPACN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N3CC[C@@H](N(C)C)C3)c2)n1
InChIInChI=1S/C31H30ClF3N6O2/c1-4-28-36-14-11-25(38-28)22-6-5-13-37-30(22)43-21-8-9-24(32)26(17-21)39-29(42)23-16-19(31(33,34)35)7-10-27(23)41-15-12-20(18-41)40(2)3/h5-11,13-14,16-17,20H,4,12,15,18H2,1-3H3,(H,39,42)/t20-/m1/s1
InChIKeySYJYQKMPLAYWEZ-HXUWFJFHSA-N
MW611.07 g/mol
LogP6.96
Rot. Bonds8

About N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide

N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 58396369) has the molecular formula C31H30ClF3N6O2 and a molecular weight of 611.07 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide
PubChem CID58396369
Molecular FormulaC31H30ClF3N6O2
Molecular Weight611.07 g/mol
Exact Mass610.21
IUPAC NameN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N3CC[C@@H](N(C)C)C3)c2)n1
InChIInChI=1S/C31H30ClF3N6O2/c1-4-28-36-14-11-25(38-28)22-6-5-13-37-30(22)43-21-8-9-24(32)26(17-21)39-29(42)23-16-19(31(33,34)35)7-10-27(23)41-15-12-20(18-41)40(2)3/h5-11,13-14,16-17,20H,4,12,15,18H2,1-3H3,(H,39,42)/t20-/m1/s1
InChIKeySYJYQKMPLAYWEZ-HXUWFJFHSA-N
XLogP6.96
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.07
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide (CID 58396369) is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide is CCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N3CC[C@@H](N(C)C)C3)c2)n1.
What is the InChIKey of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is SYJYQKMPLAYWEZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H30ClF3N6O2/c1-4-28-36-14-11-25(38-28)22-6-5-13-37-30(22)43-21-8-9-24(32)26(17-21)39-29(42)23-16-19(31(33,34)35)7-10-27(23)41-15-12-20(18-41)40(2)3/h5-11,13-14,16-17,20H,4,12,15,18H2,1-3H3,(H,39,42)/t20-/m1/s1.
What are the key properties of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide?
N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 611.07 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).