1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide

C31H33FN6O4S — CID 67441798

About 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide

1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide (PubChem CID 67441798) has the molecular formula C31H33FN6O4S and a molecular weight of 604.71 g/mol. Its IUPAC name is 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
• PubChem CID: 67441798
• Molecular Formula: C31H33FN6O4S
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.23
• IUPAC Name: 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC(C(=O)NCCO)C5)cn4)sc23)c(F)c1)NC1CC1
• InChI: InChI=1S/C31H33FN6O4S/c32-23-14-22(37-31(41)36-21-4-5-21)6-8-26(23)42-27-9-10-33-25-15-28(43-29(25)27)24-7-3-19(16-35-24)17-38-12-1-2-20(18-38)30(40)34-11-13-39/h3,6-10,14-16,20-21,39H,1-2,4-5,11-13,17-18H2,(H,34,40)(H2,36,37,41)
• InChIKey: VTDXTQSZEKNLEK-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

The IUPAC name of 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide (CID 67441798) is 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide.

What is the SMILES notation for 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

The canonical SMILES for 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide is O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC(C(=O)NCCO)C5)cn4)sc23)c(F)c1)NC1CC1.

What is the InChIKey of 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

The InChIKey is VTDXTQSZEKNLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4S/c32-23-14-22(37-31(41)36-21-4-5-21)6-8-26(23)42-27-9-10-33-25-15-28(43-29(25)27)24-7-3-19(16-35-24)17-38-12-1-2-20(18-38)30(40)34-11-13-39/h3,6-10,14-16,20-21,39H,1-2,4-5,11-13,17-18H2,(H,34,40)(H2,36,37,41).

What are the key properties of 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide has a molecular weight of 604.71 g/mol, XLogP of 4.89, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 67441798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).