N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide

C31H34FN5O4S — CID 123739029

About N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide

N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide (PubChem CID 123739029) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide.

Molecular Properties

• Compound Name: N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide
• PubChem CID: 123739029
• Molecular Formula: C31H34FN5O4S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.23
• IUPAC Name: N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide
• SMILES: CCC(C)C(=O)N(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C31H34FN5O4S/c1-4-19(2)30(38)37(13-14-40-3)18-20-5-9-24(34-17-20)28-16-25-29(42-28)27(11-12-33-25)41-26-10-8-22(15-23(26)32)36-31(39)35-21-6-7-21/h5,8-12,15-17,19,21H,4,6-7,13-14,18H2,1-3H3,(H2,35,36,39)
• InChIKey: OTVCVRODOMCKAD-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide (CID 123739029) is N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide.

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

The canonical SMILES for N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide is CCC(C)C(=O)N(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1.

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

The InChIKey is OTVCVRODOMCKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c1-4-19(2)30(38)37(13-14-40-3)18-20-5-9-24(34-17-20)28-16-25-29(42-28)27(11-12-33-25)41-26-10-8-22(15-23(26)32)36-31(39)35-21-6-7-21/h5,8-12,15-17,19,21H,4,6-7,13-14,18H2,1-3H3,(H2,35,36,39).

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

N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide has a molecular weight of 591.71 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide is sourced from PubChem (CID 123739029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).