N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide

C24H28ClN5O2S — CID 91215690

About N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide

N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide (PubChem CID 91215690) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 91215690
• Molecular Formula: C24H28ClN5O2S
• Molecular Weight: 486.04 g/mol
• Exact Mass: 485.17
• IUPAC Name: N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
• SMILES: CC(C)C1=NCCCN1c1ccc(N2C[C@@H]3[C@H](NC(=O)c4ccc(Cl)s4)CCN3C2=O)cc1
• InChI: InChI=1S/C24H28ClN5O2S/c1-15(2)22-26-11-3-12-28(22)16-4-6-17(7-5-16)30-14-19-18(10-13-29(19)24(30)32)27-23(31)20-8-9-21(25)33-20/h4-9,15,18-19H,3,10-14H2,1-2H3,(H,27,31)/t18-,19-/m1/s1
• InChIKey: KFTIMZJYYQJBGC-RTBURBONSA-N
• XLogP: 4.48
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.04
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?

The IUPAC name of N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide (CID 91215690) is N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide.

What is the SMILES notation for N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?

The canonical SMILES for N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide is CC(C)C1=NCCCN1c1ccc(N2C[C@@H]3[C@H](NC(=O)c4ccc(Cl)s4)CCN3C2=O)cc1.

What is the InChIKey of N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?

The InChIKey is KFTIMZJYYQJBGC-RTBURBONSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c1-15(2)22-26-11-3-12-28(22)16-4-6-17(7-5-16)30-14-19-18(10-13-29(19)24(30)32)27-23(31)20-8-9-21(25)33-20/h4-9,15,18-19H,3,10-14H2,1-2H3,(H,27,31)/t18-,19-/m1/s1.

What are the key properties of N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide?

N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide has a molecular weight of 486.04 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R,7aR)-3-oxo-2-[4-(2-propan-2-yl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91215690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).