N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide

C23H30F3N5O3 — CID 137420302

IUPACN-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide
SMILESCC(=O)NC1CC(Oc2ncc(C3CCC(O)CC3)c3nc(N[C@@H](C)CC(F)(F)F)ncc23)C1
InChIInChI=1S/C23H30F3N5O3/c1-12(9-23(24,25)26)29-22-28-11-19-20(31-22)18(14-3-5-16(33)6-4-14)10-27-21(19)34-17-7-15(8-17)30-13(2)32/h10-12,14-17,33H,3-9H2,1-2H3,(H,30,32)(H,28,29,31)/t12-,14?,15?,16?,17?/m0/s1
InChIKeyTTYCPHJLWVDXGE-NICGVCSZSA-N
MW481.52 g/mol
LogP3.84
Rot. Bonds7

About N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide

N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide (PubChem CID 137420302) has the molecular formula C23H30F3N5O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide.

Molecular Properties

Compound NameN-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide
PubChem CID137420302
Molecular FormulaC23H30F3N5O3
Molecular Weight481.52 g/mol
Exact Mass481.23
IUPAC NameN-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide
SMILESCC(=O)NC1CC(Oc2ncc(C3CCC(O)CC3)c3nc(N[C@@H](C)CC(F)(F)F)ncc23)C1
InChIInChI=1S/C23H30F3N5O3/c1-12(9-23(24,25)26)29-22-28-11-19-20(31-22)18(14-3-5-16(33)6-4-14)10-27-21(19)34-17-7-15(8-17)30-13(2)32/h10-12,14-17,33H,3-9H2,1-2H3,(H,30,32)(H,28,29,31)/t12-,14?,15?,16?,17?/m0/s1
InChIKeyTTYCPHJLWVDXGE-NICGVCSZSA-N
XLogP3.84
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide?
The IUPAC name of N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide (CID 137420302) is N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide.
What is the SMILES notation for N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide?
The canonical SMILES for N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide is CC(=O)NC1CC(Oc2ncc(C3CCC(O)CC3)c3nc(N[C@@H](C)CC(F)(F)F)ncc23)C1.
What is the InChIKey of N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide?
The InChIKey is TTYCPHJLWVDXGE-NICGVCSZSA-N. The full InChI is InChI=1S/C23H30F3N5O3/c1-12(9-23(24,25)26)29-22-28-11-19-20(31-22)18(14-3-5-16(33)6-4-14)10-27-21(19)34-17-7-15(8-17)30-13(2)32/h10-12,14-17,33H,3-9H2,1-2H3,(H,30,32)(H,28,29,31)/t12-,14?,15?,16?,17?/m0/s1.
What are the key properties of N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide?
N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide has a molecular weight of 481.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-yl]oxycyclobutyl]acetamide is sourced from PubChem (CID 137420302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).