5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide

C22H23F3N6O3S — CID 59208406

IUPAC5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)N[C@@H](C)COC)c2)cn1
InChIInChI=1S/C22H23F3N6O3S/c1-4-27-21(33)31-18-6-15(20-30-17(11-35-20)22(23,24)25)16(9-28-18)13-5-14(8-26-7-13)19(32)29-12(2)10-34-3/h5-9,11-12H,4,10H2,1-3H3,(H,29,32)(H2,27,28,31,33)/t12-/m0/s1
InChIKeyFYAYJFOIHOTXKJ-LBPRGKRZSA-N
MW508.53 g/mol
LogP4.19
Rot. Bonds8

About 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide

5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 59208406) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide
PubChem CID59208406
Molecular FormulaC22H23F3N6O3S
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC Name5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)N[C@@H](C)COC)c2)cn1
InChIInChI=1S/C22H23F3N6O3S/c1-4-27-21(33)31-18-6-15(20-30-17(11-35-20)22(23,24)25)16(9-28-18)13-5-14(8-26-7-13)19(32)29-12(2)10-34-3/h5-9,11-12H,4,10H2,1-3H3,(H,29,32)(H2,27,28,31,33)/t12-/m0/s1
InChIKeyFYAYJFOIHOTXKJ-LBPRGKRZSA-N
XLogP4.19
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide (CID 59208406) is 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)N[C@@H](C)COC)c2)cn1.
What is the InChIKey of 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide?
The InChIKey is FYAYJFOIHOTXKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c1-4-27-21(33)31-18-6-15(20-30-17(11-35-20)22(23,24)25)16(9-28-18)13-5-14(8-26-7-13)19(32)29-12(2)10-34-3/h5-9,11-12H,4,10H2,1-3H3,(H,29,32)(H2,27,28,31,33)/t12-/m0/s1.
What are the key properties of 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide?
5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[(2S)-1-methoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).