2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide

C22H25F3N6O2 — CID 143553619

IUPAC2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide
SMILESNc1nccc(C(=O)NCC(=O)N2C3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)n1
InChIInChI=1S/C22H25F3N6O2/c23-15-9-17(25)16(24)7-11(15)8-18(26)12-5-13-1-2-14(6-12)31(13)20(32)10-29-21(33)19-3-4-28-22(27)30-19/h3-4,7,9,12-14,18H,1-2,5-6,8,10,26H2,(H,29,33)(H2,27,28,30)/t12?,13-,14?,18?/m0/s1
InChIKeyXVHFDGPDILRAPH-YKXBYNEPSA-N
MW462.48 g/mol
LogP1.55
Rot. Bonds6

About 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide

2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide (PubChem CID 143553619) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide
PubChem CID143553619
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide
SMILESNc1nccc(C(=O)NCC(=O)N2C3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)n1
InChIInChI=1S/C22H25F3N6O2/c23-15-9-17(25)16(24)7-11(15)8-18(26)12-5-13-1-2-14(6-12)31(13)20(32)10-29-21(33)19-3-4-28-22(27)30-19/h3-4,7,9,12-14,18H,1-2,5-6,8,10,26H2,(H,29,33)(H2,27,28,30)/t12?,13-,14?,18?/m0/s1
InChIKeyXVHFDGPDILRAPH-YKXBYNEPSA-N
XLogP1.55
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide (CID 143553619) is 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide is Nc1nccc(C(=O)NCC(=O)N2C3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)n1.
What is the InChIKey of 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide?
The InChIKey is XVHFDGPDILRAPH-YKXBYNEPSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c23-15-9-17(25)16(24)7-11(15)8-18(26)12-5-13-1-2-14(6-12)31(13)20(32)10-29-21(33)19-3-4-28-22(27)30-19/h3-4,7,9,12-14,18H,1-2,5-6,8,10,26H2,(H,29,33)(H2,27,28,30)/t12?,13-,14?,18?/m0/s1.
What are the key properties of 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide?
2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 143553619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).