methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

C27H33F3N6O3S — CID 143854994

IUPACmethyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCCC(CCC)NCc1sc(-c2cc(NC(=O)NCC)ncc2-c2cncc(C(=O)OC)c2)nc1C(F)(F)F
InChIInChI=1S/C27H33F3N6O3S/c1-5-8-18(9-6-2)33-15-21-23(27(28,29)30)36-24(40-21)19-11-22(35-26(38)32-7-3)34-14-20(19)16-10-17(13-31-12-16)25(37)39-4/h10-14,18,33H,5-9,15H2,1-4H3,(H2,32,34,35,38)
InChIKeyOYJQZUBJMKHMMS-UHFFFAOYSA-N
MW578.66 g/mol
LogP6.27
Rot. Bonds12

About methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 143854994) has the molecular formula C27H33F3N6O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID143854994
Molecular FormulaC27H33F3N6O3S
Molecular Weight578.66 g/mol
Exact Mass578.23
IUPAC Namemethyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCCC(CCC)NCc1sc(-c2cc(NC(=O)NCC)ncc2-c2cncc(C(=O)OC)c2)nc1C(F)(F)F
InChIInChI=1S/C27H33F3N6O3S/c1-5-8-18(9-6-2)33-15-21-23(27(28,29)30)36-24(40-21)19-11-22(35-26(38)32-7-3)34-14-20(19)16-10-17(13-31-12-16)25(37)39-4/h10-14,18,33H,5-9,15H2,1-4H3,(H2,32,34,35,38)
InChIKeyOYJQZUBJMKHMMS-UHFFFAOYSA-N
XLogP6.27
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 143854994) is methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCCC(CCC)NCc1sc(-c2cc(NC(=O)NCC)ncc2-c2cncc(C(=O)OC)c2)nc1C(F)(F)F.
What is the InChIKey of methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is OYJQZUBJMKHMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O3S/c1-5-8-18(9-6-2)33-15-21-23(27(28,29)30)36-24(40-21)19-11-22(35-26(38)32-7-3)34-14-20(19)16-10-17(13-31-12-16)25(37)39-4/h10-14,18,33H,5-9,15H2,1-4H3,(H2,32,34,35,38).
What are the key properties of methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 578.66 g/mol, XLogP of 6.27, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(heptan-4-ylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 143854994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).