tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate

C27H32F2N8O2 — CID 135293558

IUPACtert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate
SMILES[H]/N=C/c1cnc(-c2cncc(C)n2)cc1Nc1ccc(C(F)F)c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C27H32F2N8O2/c1-16-12-31-14-22(33-16)21-10-20(17(11-30)13-32-21)35-23-8-7-19(24(28)29)25(36-23)37-9-5-6-18(15-37)34-26(38)39-27(2,3)4/h7-8,10-14,18,24,30H,5-6,9,15H2,1-4H3,(H,34,38)(H,32,35,36)/b30-11+/t18-/m0/s1
InChIKeyDZSAWOJOBWUVRD-IMMDABSPSA-N
MW538.60 g/mol
LogP5.41
Rot. Bonds7

About tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 135293558) has the molecular formula C27H32F2N8O2 and a molecular weight of 538.60 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID135293558
Molecular FormulaC27H32F2N8O2
Molecular Weight538.60 g/mol
Exact Mass538.26
IUPAC Nametert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate
SMILES[H]/N=C/c1cnc(-c2cncc(C)n2)cc1Nc1ccc(C(F)F)c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C27H32F2N8O2/c1-16-12-31-14-22(33-16)21-10-20(17(11-30)13-32-21)35-23-8-7-19(24(28)29)25(36-23)37-9-5-6-18(15-37)34-26(38)39-27(2,3)4/h7-8,10-14,18,24,30H,5-6,9,15H2,1-4H3,(H,34,38)(H,32,35,36)/b30-11+/t18-/m0/s1
InChIKeyDZSAWOJOBWUVRD-IMMDABSPSA-N
XLogP5.41
TPSA129.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate (CID 135293558) is tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate is [H]/N=C/c1cnc(-c2cncc(C)n2)cc1Nc1ccc(C(F)F)c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is DZSAWOJOBWUVRD-IMMDABSPSA-N. The full InChI is InChI=1S/C27H32F2N8O2/c1-16-12-31-14-22(33-16)21-10-20(17(11-30)13-32-21)35-23-8-7-19(24(28)29)25(36-23)37-9-5-6-18(15-37)34-26(38)39-27(2,3)4/h7-8,10-14,18,24,30H,5-6,9,15H2,1-4H3,(H,34,38)(H,32,35,36)/b30-11+/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 538.60 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-(difluoromethyl)-6-[[5-methanimidoyl-2-(6-methylpyrazin-2-yl)-4-pyridinyl]amino]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 135293558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).