(2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide

C34H40F3N7O2 — CID 130276332

IUPAC(2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide
SMILESCc1cc(C)n(CCNC[C@@H]2CNC[C@@H](CCc3c(F)cncc3N[C@H](C(N)=O)C(c3ccc(F)cc3)c3ccc(F)cc3)O2)n1
InChIInChI=1S/C34H40F3N7O2/c1-21-15-22(2)44(43-21)14-13-39-17-28-18-40-16-27(46-28)11-12-29-30(37)19-41-20-31(29)42-33(34(38)45)32(23-3-7-25(35)8-4-23)24-5-9-26(36)10-6-24/h3-10,15,19-20,27-28,32-33,39-40,42H,11-14,16-18H2,1-2H3,(H2,38,45)/t27-,28-,33+/m1/s1
InChIKeyQUPSDDCJNZIGJU-HRBORTPRSA-N
MW635.74 g/mol
LogP3.99
Rot. Bonds14

About (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide

(2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide (PubChem CID 130276332) has the molecular formula C34H40F3N7O2 and a molecular weight of 635.74 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide
PubChem CID130276332
Molecular FormulaC34H40F3N7O2
Molecular Weight635.74 g/mol
Exact Mass635.32
IUPAC Name(2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide
SMILESCc1cc(C)n(CCNC[C@@H]2CNC[C@@H](CCc3c(F)cncc3N[C@H](C(N)=O)C(c3ccc(F)cc3)c3ccc(F)cc3)O2)n1
InChIInChI=1S/C34H40F3N7O2/c1-21-15-22(2)44(43-21)14-13-39-17-28-18-40-16-27(46-28)11-12-29-30(37)19-41-20-31(29)42-33(34(38)45)32(23-3-7-25(35)8-4-23)24-5-9-26(36)10-6-24/h3-10,15,19-20,27-28,32-33,39-40,42H,11-14,16-18H2,1-2H3,(H2,38,45)/t27-,28-,33+/m1/s1
InChIKeyQUPSDDCJNZIGJU-HRBORTPRSA-N
XLogP3.99
TPSA119.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide (CID 130276332) is (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide is Cc1cc(C)n(CCNC[C@@H]2CNC[C@@H](CCc3c(F)cncc3N[C@H](C(N)=O)C(c3ccc(F)cc3)c3ccc(F)cc3)O2)n1.
What is the InChIKey of (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide?
The InChIKey is QUPSDDCJNZIGJU-HRBORTPRSA-N. The full InChI is InChI=1S/C34H40F3N7O2/c1-21-15-22(2)44(43-21)14-13-39-17-28-18-40-16-27(46-28)11-12-29-30(37)19-41-20-31(29)42-33(34(38)45)32(23-3-7-25(35)8-4-23)24-5-9-26(36)10-6-24/h3-10,15,19-20,27-28,32-33,39-40,42H,11-14,16-18H2,1-2H3,(H2,38,45)/t27-,28-,33+/m1/s1.
What are the key properties of (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide?
(2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide has a molecular weight of 635.74 g/mol, XLogP of 3.99, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide is sourced from PubChem (CID 130276332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).