(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

C22H18F5N5O3 — CID 177352139

IUPAC(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESC[C@H](NC(=O)[C@H](n1c(=O)[nH]c2cnccc2c1=O)C12CC(C(F)(F)F)(C1)C2)c1ncc(F)cc1F
InChIInChI=1S/C22H18F5N5O3/c1-10(15-13(24)4-11(23)5-29-15)30-17(33)16(20-7-21(8-20,9-20)22(25,26)27)32-18(34)12-2-3-28-6-14(12)31-19(32)35/h2-6,10,16H,7-9H2,1H3,(H,30,33)(H,31,35)/t10-,16-,20?,21?/m0/s1
InChIKeyRRRFTQROWJMBGJ-FORISWDWSA-N
MW495.41 g/mol
LogP2.91
Rot. Bonds5

About (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 177352139) has the molecular formula C22H18F5N5O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID177352139
Molecular FormulaC22H18F5N5O3
Molecular Weight495.41 g/mol
Exact Mass495.13
IUPAC Name(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESC[C@H](NC(=O)[C@H](n1c(=O)[nH]c2cnccc2c1=O)C12CC(C(F)(F)F)(C1)C2)c1ncc(F)cc1F
InChIInChI=1S/C22H18F5N5O3/c1-10(15-13(24)4-11(23)5-29-15)30-17(33)16(20-7-21(8-20,9-20)22(25,26)27)32-18(34)12-2-3-28-6-14(12)31-19(32)35/h2-6,10,16H,7-9H2,1H3,(H,30,33)(H,31,35)/t10-,16-,20?,21?/m0/s1
InChIKeyRRRFTQROWJMBGJ-FORISWDWSA-N
XLogP2.91
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 177352139) is (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is C[C@H](NC(=O)[C@H](n1c(=O)[nH]c2cnccc2c1=O)C12CC(C(F)(F)F)(C1)C2)c1ncc(F)cc1F.
What is the InChIKey of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is RRRFTQROWJMBGJ-FORISWDWSA-N. The full InChI is InChI=1S/C22H18F5N5O3/c1-10(15-13(24)4-11(23)5-29-15)30-17(33)16(20-7-21(8-20,9-20)22(25,26)27)32-18(34)12-2-3-28-6-14(12)31-19(32)35/h2-6,10,16H,7-9H2,1H3,(H,30,33)(H,31,35)/t10-,16-,20?,21?/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?
(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 495.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 177352139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).