tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate

C34H41F2N9O4 — CID 146300603

IUPACtert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate
SMILESCOCCN1C[C@@H](n2ccc(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C(=O)OC(C)(C)C)C4)nc3)nn2-c2ccccc2)C1
InChIInChI=1S/C34H41F2N9O4/c1-22-28(23-15-37-30(38-16-23)34(36)20-44(21-34)32(47)49-33(2,3)4)41-45(25-9-7-6-8-10-25)29(22)40-31(46)39-26-18-42(13-14-48-5)19-27(26)43-12-11-24(35)17-43/h6-12,15-17,26-27H,13-14,18-21H2,1-5H3,(H2,39,40,46)/t26-,27-/m1/s1
InChIKeyCRDYHNASWYFAEN-KAYWLYCHSA-N
MW677.76 g/mol
LogP4.69
Rot. Bonds9

About tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate

tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate (PubChem CID 146300603) has the molecular formula C34H41F2N9O4 and a molecular weight of 677.76 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate
PubChem CID146300603
Molecular FormulaC34H41F2N9O4
Molecular Weight677.76 g/mol
Exact Mass677.32
IUPAC Nametert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate
SMILESCOCCN1C[C@@H](n2ccc(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C(=O)OC(C)(C)C)C4)nc3)nn2-c2ccccc2)C1
InChIInChI=1S/C34H41F2N9O4/c1-22-28(23-15-37-30(38-16-23)34(36)20-44(21-34)32(47)49-33(2,3)4)41-45(25-9-7-6-8-10-25)29(22)40-31(46)39-26-18-42(13-14-48-5)19-27(26)43-12-11-24(35)17-43/h6-12,15-17,26-27H,13-14,18-21H2,1-5H3,(H2,39,40,46)/t26-,27-/m1/s1
InChIKeyCRDYHNASWYFAEN-KAYWLYCHSA-N
XLogP4.69
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.76
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate (CID 146300603) is tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate is COCCN1C[C@@H](n2ccc(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C(=O)OC(C)(C)C)C4)nc3)nn2-c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate?
The InChIKey is CRDYHNASWYFAEN-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H41F2N9O4/c1-22-28(23-15-37-30(38-16-23)34(36)20-44(21-34)32(47)49-33(2,3)4)41-45(25-9-7-6-8-10-25)29(22)40-31(46)39-26-18-42(13-14-48-5)19-27(26)43-12-11-24(35)17-43/h6-12,15-17,26-27H,13-14,18-21H2,1-5H3,(H2,39,40,46)/t26-,27-/m1/s1.
What are the key properties of tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate?
tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate has a molecular weight of 677.76 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[5-[5-[[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 146300603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).