N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

C28H31ClF2N8O3S — CID 137287264

IUPACN-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNc1nc(N2CCC3(CC2)CC(F)(F)C[C@H]3N)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C28H31ClF2N8O3S/c29-21-15(35-23(40)20-24(41)37-18-6-1-2-9-39(18)26(20)42)4-3-5-16(21)43-25-22(33)36-19(13-34-25)38-10-7-27(8-11-38)14-28(30,31)12-17(27)32/h3-5,13,17,41H,1-2,6-12,14,32H2,(H2,33,36)(H,35,40)/t17-/m1/s1
InChIKeyPVBNSTQJFPASQY-QGZVFWFLSA-N
MW633.13 g/mol
LogP4.06
Rot. Bonds5

About N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137287264) has the molecular formula C28H31ClF2N8O3S and a molecular weight of 633.13 g/mol. Its IUPAC name is N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID137287264
Molecular FormulaC28H31ClF2N8O3S
Molecular Weight633.13 g/mol
Exact Mass632.19
IUPAC NameN-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNc1nc(N2CCC3(CC2)CC(F)(F)C[C@H]3N)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C28H31ClF2N8O3S/c29-21-15(35-23(40)20-24(41)37-18-6-1-2-9-39(18)26(20)42)4-3-5-16(21)43-25-22(33)36-19(13-34-25)38-10-7-27(8-11-38)14-28(30,31)12-17(27)32/h3-5,13,17,41H,1-2,6-12,14,32H2,(H2,33,36)(H,35,40)/t17-/m1/s1
InChIKeyPVBNSTQJFPASQY-QGZVFWFLSA-N
XLogP4.06
TPSA165.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.13
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (CID 137287264) is N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is Nc1nc(N2CCC3(CC2)CC(F)(F)C[C@H]3N)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl.
What is the InChIKey of N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is PVBNSTQJFPASQY-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31ClF2N8O3S/c29-21-15(35-23(40)20-24(41)37-18-6-1-2-9-39(18)26(20)42)4-3-5-16(21)43-25-22(33)36-19(13-34-25)38-10-7-27(8-11-38)14-28(30,31)12-17(27)32/h3-5,13,17,41H,1-2,6-12,14,32H2,(H2,33,36)(H,35,40)/t17-/m1/s1.
What are the key properties of N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 633.13 g/mol, XLogP of 4.06, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137287264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).