N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide

C31H35F2N7O4 — CID 155136704

IUPACN-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)c(F)c3)ncn2)c(OC)cc1N1CC[C@H](N2CCOCC2)C1
InChIInChI=1S/C31H35F2N7O4/c1-3-31(41)37-24-15-25(28(42-2)16-27(24)39-8-6-21(18-39)38-9-12-43-13-10-38)36-29-17-30(35-19-34-29)40-26(7-11-44-40)20-4-5-22(32)23(33)14-20/h3-5,14-17,19,21,26H,1,6-13,18H2,2H3,(H,37,41)(H,34,35,36)/t21-,26+/m0/s1
InChIKeyZNCSFGUZFHUZQO-HFZDXXHNSA-N
MW607.66 g/mol
LogP4.43
Rot. Bonds9

About N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide (PubChem CID 155136704) has the molecular formula C31H35F2N7O4 and a molecular weight of 607.66 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide
PubChem CID155136704
Molecular FormulaC31H35F2N7O4
Molecular Weight607.66 g/mol
Exact Mass607.27
IUPAC NameN-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)c(F)c3)ncn2)c(OC)cc1N1CC[C@H](N2CCOCC2)C1
InChIInChI=1S/C31H35F2N7O4/c1-3-31(41)37-24-15-25(28(42-2)16-27(24)39-8-6-21(18-39)38-9-12-43-13-10-38)36-29-17-30(35-19-34-29)40-26(7-11-44-40)20-4-5-22(32)23(33)14-20/h3-5,14-17,19,21,26H,1,6-13,18H2,2H3,(H,37,41)(H,34,35,36)/t21-,26+/m0/s1
InChIKeyZNCSFGUZFHUZQO-HFZDXXHNSA-N
XLogP4.43
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide (CID 155136704) is N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(F)c(F)c3)ncn2)c(OC)cc1N1CC[C@H](N2CCOCC2)C1.
What is the InChIKey of N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is ZNCSFGUZFHUZQO-HFZDXXHNSA-N. The full InChI is InChI=1S/C31H35F2N7O4/c1-3-31(41)37-24-15-25(28(42-2)16-27(24)39-8-6-21(18-39)38-9-12-43-13-10-38)36-29-17-30(35-19-34-29)40-26(7-11-44-40)20-4-5-22(32)23(33)14-20/h3-5,14-17,19,21,26H,1,6-13,18H2,2H3,(H,37,41)(H,34,35,36)/t21-,26+/m0/s1.
What are the key properties of N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide?
N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 607.66 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[(3R)-3-(3,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155136704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).