1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide

C30H31F3N6O5S — CID 59416033

About 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide

1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide (PubChem CID 59416033) has the molecular formula C30H31F3N6O5S and a molecular weight of 644.68 g/mol. Its IUPAC name is 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide
• PubChem CID: 59416033
• Molecular Formula: C30H31F3N6O5S
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.20
• IUPAC Name: 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)NC(COC)COC)cn3C2CC2)cn1
• InChI: InChI=1S/C30H31F3N6O5S/c1-4-34-29(42)38-25-10-19(28-37-24(15-45-28)30(31,32)33)21(11-35-25)16-5-8-23-20(9-16)26(40)22(12-39(23)18-6-7-18)27(41)36-17(13-43-2)14-44-3/h5,8-12,15,17-18H,4,6-7,13-14H2,1-3H3,(H,36,41)(H2,34,35,38,42)
• InChIKey: UDYDGEPAEMWQDN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 136.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide?

The IUPAC name of 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide (CID 59416033) is 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)NC(COC)COC)cn3C2CC2)cn1.

What is the InChIKey of 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide?

The InChIKey is UDYDGEPAEMWQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O5S/c1-4-34-29(42)38-25-10-19(28-37-24(15-45-28)30(31,32)33)21(11-35-25)16-5-8-23-20(9-16)26(40)22(12-39(23)18-6-7-18)27(41)36-17(13-43-2)14-44-3/h5,8-12,15,17-18H,4,6-7,13-14H2,1-3H3,(H,36,41)(H2,34,35,38,42).

What are the key properties of 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide?

1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 644.68 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 59416033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).