methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

C28H29F3N6O4 — CID 91937615

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C28H29F3N6O4/c1-14-10-37(11-20(32)25(14)36-28(39)40-2)23-5-6-33-9-22(23)35-27(38)21-4-3-17(29)26(34-21)24-18(30)7-15(8-19(24)31)16-12-41-13-16/h3-9,14,16,20,25H,10-13,32H2,1-2H3,(H,35,38)(H,36,39)/t14-,20+,25-/m0/s1
InChIKeyVAYGIWGSPRMAJW-UIXHWQKESA-N
MW570.57 g/mol
LogP3.43
Rot. Bonds6

About methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 91937615) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
PubChem CID91937615
Molecular FormulaC28H29F3N6O4
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C28H29F3N6O4/c1-14-10-37(11-20(32)25(14)36-28(39)40-2)23-5-6-33-9-22(23)35-27(38)21-4-3-17(29)26(34-21)24-18(30)7-15(8-19(24)31)16-12-41-13-16/h3-9,14,16,20,25H,10-13,32H2,1-2H3,(H,35,38)(H,36,39)/t14-,20+,25-/m0/s1
InChIKeyVAYGIWGSPRMAJW-UIXHWQKESA-N
XLogP3.43
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 91937615) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C[C@@H]1C.
What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The InChIKey is VAYGIWGSPRMAJW-UIXHWQKESA-N. The full InChI is InChI=1S/C28H29F3N6O4/c1-14-10-37(11-20(32)25(14)36-28(39)40-2)23-5-6-33-9-22(23)35-27(38)21-4-3-17(29)26(34-21)24-18(30)7-15(8-19(24)31)16-12-41-13-16/h3-9,14,16,20,25H,10-13,32H2,1-2H3,(H,35,38)(H,36,39)/t14-,20+,25-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 570.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 91937615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).