methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate

C23H22F3N5O4S — CID 67057177

IUPACmethyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(OCC3CC3)nc(C(=O)OC)c2)cn1
InChIInChI=1S/C23H22F3N5O4S/c1-3-27-22(33)31-18-8-14(20-30-17(11-36-20)23(24,25)26)15(9-28-18)13-6-16(21(32)34-2)29-19(7-13)35-10-12-4-5-12/h6-9,11-12H,3-5,10H2,1-2H3,(H2,27,28,31,33)
InChIKeyDDSINRNEWMJPLF-UHFFFAOYSA-N
MW521.52 g/mol
LogP5.00
Rot. Bonds8

About methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate

methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate (PubChem CID 67057177) has the molecular formula C23H22F3N5O4S and a molecular weight of 521.52 g/mol. Its IUPAC name is methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate
PubChem CID67057177
Molecular FormulaC23H22F3N5O4S
Molecular Weight521.52 g/mol
Exact Mass521.13
IUPAC Namemethyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(OCC3CC3)nc(C(=O)OC)c2)cn1
InChIInChI=1S/C23H22F3N5O4S/c1-3-27-22(33)31-18-8-14(20-30-17(11-36-20)23(24,25)26)15(9-28-18)13-6-16(21(32)34-2)29-19(7-13)35-10-12-4-5-12/h6-9,11-12H,3-5,10H2,1-2H3,(H2,27,28,31,33)
InChIKeyDDSINRNEWMJPLF-UHFFFAOYSA-N
XLogP5.00
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate (CID 67057177) is methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(OCC3CC3)nc(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate?
The InChIKey is DDSINRNEWMJPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4S/c1-3-27-22(33)31-18-8-14(20-30-17(11-36-20)23(24,25)26)15(9-28-18)13-6-16(21(32)34-2)29-19(7-13)35-10-12-4-5-12/h6-9,11-12H,3-5,10H2,1-2H3,(H2,27,28,31,33).
What are the key properties of methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate?
methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate has a molecular weight of 521.52 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclopropylmethoxy)-4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 67057177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).