N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C34H42F2N8O3 — CID 155136562

IUPACN-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CC[C@H](N(C)C)C2)CC1
InChIInChI=1S/C34H42F2N8O3/c1-5-33(45)40-26-17-27(30(46-4)18-29(26)42-13-9-22(10-14-42)43-15-11-23(20-43)41(2)3)39-31-19-32(38-21-37-31)44-28(12-16-47-44)24-7-6-8-25(35)34(24)36/h5-8,17-19,21-23,28H,1,9-16,20H2,2-4H3,(H,40,45)(H,37,38,39)/t23-,28+/m0/s1
InChIKeyDYQRIJPWBAFAMK-NEKDWFFYSA-N
MW648.76 g/mol
LogP5.12
Rot. Bonds10

About N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155136562) has the molecular formula C34H42F2N8O3 and a molecular weight of 648.76 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID155136562
Molecular FormulaC34H42F2N8O3
Molecular Weight648.76 g/mol
Exact Mass648.33
IUPAC NameN-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CC[C@H](N(C)C)C2)CC1
InChIInChI=1S/C34H42F2N8O3/c1-5-33(45)40-26-17-27(30(46-4)18-29(26)42-13-9-22(10-14-42)43-15-11-23(20-43)41(2)3)39-31-19-32(38-21-37-31)44-28(12-16-47-44)24-7-6-8-25(35)34(24)36/h5-8,17-19,21-23,28H,1,9-16,20H2,2-4H3,(H,40,45)(H,37,38,39)/t23-,28+/m0/s1
InChIKeyDYQRIJPWBAFAMK-NEKDWFFYSA-N
XLogP5.12
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 55.12
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-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155136562) is N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CC[C@H](N(C)C)C2)CC1.
What is the InChIKey of N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is DYQRIJPWBAFAMK-NEKDWFFYSA-N. The full InChI is InChI=1S/C34H42F2N8O3/c1-5-33(45)40-26-17-27(30(46-4)18-29(26)42-13-9-22(10-14-42)43-15-11-23(20-43)41(2)3)39-31-19-32(38-21-37-31)44-28(12-16-47-44)24-7-6-8-25(35)34(24)36/h5-8,17-19,21-23,28H,1,9-16,20H2,2-4H3,(H,40,45)(H,37,38,39)/t23-,28+/m0/s1.
What are the key properties of N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 648.76 g/mol, XLogP of 5.12, 10 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-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155136562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).