N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide

C28H30F3N5O3 — CID 146610330

IUPACN-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESO=C(CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCNC1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/C28H30F3N5O3/c29-28(30,31)27(8-3-9-27)25(39)36(20-4-1-10-32-15-20)16-22(37)34-19-7-6-17-13-26(14-18(17)12-19)21-5-2-11-33-23(21)35-24(26)38/h2,5-7,11-12,20,32H,1,3-4,8-10,13-16H2,(H,34,37)(H,33,35,38)/t20-,26+/m0/s1
InChIKeyINXMSDTUTUDPNO-RXFWQSSRSA-N
MW541.57 g/mol
LogP3.32
Rot. Bonds5

About N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide

N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 146610330) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
PubChem CID146610330
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC NameN-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESO=C(CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCNC1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/C28H30F3N5O3/c29-28(30,31)27(8-3-9-27)25(39)36(20-4-1-10-32-15-20)16-22(37)34-19-7-6-17-13-26(14-18(17)12-19)21-5-2-11-33-23(21)35-24(26)38/h2,5-7,11-12,20,32H,1,3-4,8-10,13-16H2,(H,34,37)(H,33,35,38)/t20-,26+/m0/s1
InChIKeyINXMSDTUTUDPNO-RXFWQSSRSA-N
XLogP3.32
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide (CID 146610330) is N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide is O=C(CN(C(=O)C1(C(F)(F)F)CCC1)[C@H]1CCCNC1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.
What is the InChIKey of N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The InChIKey is INXMSDTUTUDPNO-RXFWQSSRSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c29-28(30,31)27(8-3-9-27)25(39)36(20-4-1-10-32-15-20)16-22(37)34-19-7-6-17-13-26(14-18(17)12-19)21-5-2-11-33-23(21)35-24(26)38/h2,5-7,11-12,20,32H,1,3-4,8-10,13-16H2,(H,34,37)(H,33,35,38)/t20-,26+/m0/s1.
What are the key properties of N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?
N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]-N-[(3S)-piperidin-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 146610330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).