2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide

C21H23Cl2F2N5O — CID 155095699

IUPAC2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC3(CC2)CC(F)(F)C[C@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2F2N5O/c1-11-15(12-3-2-4-13(22)16(12)23)17(18(27)31)29-19(28-11)30-7-5-20(6-8-30)10-21(24,25)9-14(20)26/h2-4,14H,5-10,26H2,1H3,(H2,27,31)/t14-/m1/s1
InChIKeyNKXVHSSRPVULJK-CQSZACIVSA-N
MW470.35 g/mol
LogP4.20
Rot. Bonds3

About 2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide

2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 155095699) has the molecular formula C21H23Cl2F2N5O and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID155095699
Molecular FormulaC21H23Cl2F2N5O
Molecular Weight470.35 g/mol
Exact Mass469.12
IUPAC Name2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC3(CC2)CC(F)(F)C[C@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2F2N5O/c1-11-15(12-3-2-4-13(22)16(12)23)17(18(27)31)29-19(28-11)30-7-5-20(6-8-30)10-21(24,25)9-14(20)26/h2-4,14H,5-10,26H2,1H3,(H2,27,31)/t14-/m1/s1
InChIKeyNKXVHSSRPVULJK-CQSZACIVSA-N
XLogP4.20
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (CID 155095699) is 2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1nc(N2CCC3(CC2)CC(F)(F)C[C@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is NKXVHSSRPVULJK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23Cl2F2N5O/c1-11-15(12-3-2-4-13(22)16(12)23)17(18(27)31)29-19(28-11)30-7-5-20(6-8-30)10-21(24,25)9-14(20)26/h2-4,14H,5-10,26H2,1H3,(H2,27,31)/t14-/m1/s1.
What are the key properties of 2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 470.35 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 155095699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).