2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde

C23H28F3N5O — CID 118159126

IUPAC2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde
SMILESCC(C)Nc1nc2c(nc1N1CCC([C@@H](F)c3ccc(F)cc3F)CC1)CCN(C=O)C2
InChIInChI=1S/C23H28F3N5O/c1-14(2)27-22-23(29-19-7-8-30(13-32)12-20(19)28-22)31-9-5-15(6-10-31)21(26)17-4-3-16(24)11-18(17)25/h3-4,11,13-15,21H,5-10,12H2,1-2H3,(H,27,28)/t21-/m1/s1
InChIKeyHEUAXVUHAAMCND-OAQYLSRUSA-N
MW447.51 g/mol
LogP4.02
Rot. Bonds6

About 2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde

2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde (PubChem CID 118159126) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde
PubChem CID118159126
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde
SMILESCC(C)Nc1nc2c(nc1N1CCC([C@@H](F)c3ccc(F)cc3F)CC1)CCN(C=O)C2
InChIInChI=1S/C23H28F3N5O/c1-14(2)27-22-23(29-19-7-8-30(13-32)12-20(19)28-22)31-9-5-15(6-10-31)21(26)17-4-3-16(24)11-18(17)25/h3-4,11,13-15,21H,5-10,12H2,1-2H3,(H,27,28)/t21-/m1/s1
InChIKeyHEUAXVUHAAMCND-OAQYLSRUSA-N
XLogP4.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde?
The IUPAC name of 2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde (CID 118159126) is 2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde.
What is the SMILES notation for 2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde?
The canonical SMILES for 2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde is CC(C)Nc1nc2c(nc1N1CCC([C@@H](F)c3ccc(F)cc3F)CC1)CCN(C=O)C2.
What is the InChIKey of 2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde?
The InChIKey is HEUAXVUHAAMCND-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-14(2)27-22-23(29-19-7-8-30(13-32)12-20(19)28-22)31-9-5-15(6-10-31)21(26)17-4-3-16(24)11-18(17)25/h3-4,11,13-15,21H,5-10,12H2,1-2H3,(H,27,28)/t21-/m1/s1.
What are the key properties of 2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde?
2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde has a molecular weight of 447.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde is sourced from PubChem (CID 118159126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).