N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide

C29H27FN6O4S — CID 67442527

About N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide

N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide (PubChem CID 67442527) has the molecular formula C29H27FN6O4S and a molecular weight of 574.64 g/mol. Its IUPAC name is N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide
• PubChem CID: 67442527
• Molecular Formula: C29H27FN6O4S
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.18
• IUPAC Name: N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)C1=O
• InChI: InChI=1S/C29H27FN6O4S/c1-16(37)33-22-9-11-36(28(22)38)15-17-2-6-21(32-14-17)26-13-23-27(41-26)25(8-10-31-23)40-24-7-5-19(12-20(24)30)35-29(39)34-18-3-4-18/h2,5-8,10,12-14,18,22H,3-4,9,11,15H2,1H3,(H,33,37)(H2,34,35,39)/t22-/m0/s1
• InChIKey: HTOIRQDANVTATN-QFIPXVFZSA-N
• XLogP: 4.81
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide (CID 67442527) is N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide.

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

The canonical SMILES for N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)C1=O.

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

The InChIKey is HTOIRQDANVTATN-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H27FN6O4S/c1-16(37)33-22-9-11-36(28(22)38)15-17-2-6-21(32-14-17)26-13-23-27(41-26)25(8-10-31-23)40-24-7-5-19(12-20(24)30)35-29(39)34-18-3-4-18/h2,5-8,10,12-14,18,22H,3-4,9,11,15H2,1H3,(H,33,37)(H2,34,35,39)/t22-/m0/s1.

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

N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide has a molecular weight of 574.64 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 67442527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).