1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C22H19ClF3N5O — CID 73296571

IUPAC1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C(F)(F)F)nc3)ncc2Cl)CC1
InChIInChI=1S/C22H19ClF3N5O/c23-16-12-29-20(30-14-6-8-18(28-11-14)22(24,25)26)31-17(16)7-5-13-3-1-2-4-15(13)21(9-10-21)19(27)32/h1-4,6,8,11-12H,5,7,9-10H2,(H2,27,32)(H,29,30,31)
InChIKeyMZYDUEWRHJEHIO-UHFFFAOYSA-N
MW461.88 g/mol
LogP4.59
Rot. Bonds7

About 1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73296571) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID73296571
Molecular FormulaC22H19ClF3N5O
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C(F)(F)F)nc3)ncc2Cl)CC1
InChIInChI=1S/C22H19ClF3N5O/c23-16-12-29-20(30-14-6-8-18(28-11-14)22(24,25)26)31-17(16)7-5-13-3-1-2-4-15(13)21(9-10-21)19(27)32/h1-4,6,8,11-12H,5,7,9-10H2,(H2,27,32)(H,29,30,31)
InChIKeyMZYDUEWRHJEHIO-UHFFFAOYSA-N
XLogP4.59
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73296571) is 1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is NC(=O)C1(c2ccccc2CCc2nc(Nc3ccc(C(F)(F)F)nc3)ncc2Cl)CC1.
What is the InChIKey of 1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is MZYDUEWRHJEHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O/c23-16-12-29-20(30-14-6-8-18(28-11-14)22(24,25)26)31-17(16)7-5-13-3-1-2-4-15(13)21(9-10-21)19(27)32/h1-4,6,8,11-12H,5,7,9-10H2,(H2,27,32)(H,29,30,31).
What are the key properties of 1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 461.88 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73296571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).