N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide

C29H36F3N5O4 — CID 59150681

IUPACN-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide
SMILESO=C(CN1CCn2c(cc(C(F)(F)F)cc2=O)C1)NC1CN(C2CCCOCC2)C[C@@H]1OC1CCc2cnccc21
InChIInChI=1S/C29H36F3N5O4/c30-29(31,32)20-12-22-15-35(8-9-37(22)28(39)13-20)18-27(38)34-24-16-36(21-2-1-10-40-11-6-21)17-26(24)41-25-4-3-19-14-33-7-5-23(19)25/h5,7,12-14,21,24-26H,1-4,6,8-11,15-18H2,(H,34,38)/t21?,24?,25?,26-/m0/s1
InChIKeyXTUWSSGFPZMBDM-LRTZIMBBSA-N
MW575.63 g/mol
LogP2.52
Rot. Bonds6

About N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide

N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide (PubChem CID 59150681) has the molecular formula C29H36F3N5O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide
PubChem CID59150681
Molecular FormulaC29H36F3N5O4
Molecular Weight575.63 g/mol
Exact Mass575.27
IUPAC NameN-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide
SMILESO=C(CN1CCn2c(cc(C(F)(F)F)cc2=O)C1)NC1CN(C2CCCOCC2)C[C@@H]1OC1CCc2cnccc21
InChIInChI=1S/C29H36F3N5O4/c30-29(31,32)20-12-22-15-35(8-9-37(22)28(39)13-20)18-27(38)34-24-16-36(21-2-1-10-40-11-6-21)17-26(24)41-25-4-3-19-14-33-7-5-23(19)25/h5,7,12-14,21,24-26H,1-4,6,8-11,15-18H2,(H,34,38)/t21?,24?,25?,26-/m0/s1
InChIKeyXTUWSSGFPZMBDM-LRTZIMBBSA-N
XLogP2.52
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide?
The IUPAC name of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide (CID 59150681) is N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide.
What is the SMILES notation for N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide?
The canonical SMILES for N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide is O=C(CN1CCn2c(cc(C(F)(F)F)cc2=O)C1)NC1CN(C2CCCOCC2)C[C@@H]1OC1CCc2cnccc21.
What is the InChIKey of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide?
The InChIKey is XTUWSSGFPZMBDM-LRTZIMBBSA-N. The full InChI is InChI=1S/C29H36F3N5O4/c30-29(31,32)20-12-22-15-35(8-9-37(22)28(39)13-20)18-27(38)34-24-16-36(21-2-1-10-40-11-6-21)17-26(24)41-25-4-3-19-14-33-7-5-23(19)25/h5,7,12-14,21,24-26H,1-4,6,8-11,15-18H2,(H,34,38)/t21?,24?,25?,26-/m0/s1.
What are the key properties of N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide?
N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide has a molecular weight of 575.63 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-5-yloxy)-1-(oxepan-4-yl)pyrrolidin-3-yl]-2-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetamide is sourced from PubChem (CID 59150681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).