tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate

C27H23ClF4N6O2 — CID 68647787

IUPACtert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC1c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C27H23ClF4N6O2/c1-26(2,3)40-24(39)18-10-17(18)14-8-15(12-33-11-14)19-13-34-25(35-16-4-5-21(29)20(28)9-16)36-23(19)38-7-6-22(37-38)27(30,31)32/h4-9,11-13,17-18H,10H2,1-3H3,(H,34,35,36)
InChIKeyABKRSHJRJXQSBH-UHFFFAOYSA-N
MW574.97 g/mol
LogP6.72
Rot. Bonds6

About tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate

tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 68647787) has the molecular formula C27H23ClF4N6O2 and a molecular weight of 574.97 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID68647787
Molecular FormulaC27H23ClF4N6O2
Molecular Weight574.97 g/mol
Exact Mass574.15
IUPAC Nametert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC1c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C27H23ClF4N6O2/c1-26(2,3)40-24(39)18-10-17(18)14-8-15(12-33-11-14)19-13-34-25(35-16-4-5-21(29)20(28)9-16)36-23(19)38-7-6-22(37-38)27(30,31)32/h4-9,11-13,17-18H,10H2,1-3H3,(H,34,35,36)
InChIKeyABKRSHJRJXQSBH-UHFFFAOYSA-N
XLogP6.72
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.97
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate (CID 68647787) is tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1CC1c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is ABKRSHJRJXQSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N6O2/c1-26(2,3)40-24(39)18-10-17(18)14-8-15(12-33-11-14)19-13-34-25(35-16-4-5-21(29)20(28)9-16)36-23(19)38-7-6-22(37-38)27(30,31)32/h4-9,11-13,17-18H,10H2,1-3H3,(H,34,35,36).
What are the key properties of tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 574.97 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 68647787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).