N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide

C38H52F2N10O4 — CID 89109680

IUPACN-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide
SMILESC=C(/C(F)=C(\NN)NC(=O)CC(C)(C)CN1CCC(Oc2ccc(-c3[nH]nc(NC(=O)CC(C)(C)CN4CCCC4)c3F)cn2)C1)c1cncc(OC)c1
InChIInChI=1S/C38H52F2N10O4/c1-24(26-15-28(53-6)20-42-18-26)32(39)35(46-41)44-29(51)16-38(4,5)23-50-14-11-27(21-50)54-31-10-9-25(19-43-31)34-33(40)36(48-47-34)45-30(52)17-37(2,3)22-49-12-7-8-13-49/h9-10,15,18-20,27,46H,1,7-8,11-14,16-17,21-23,41H2,2-6H3,(H,44,51)(H2,45,47,48,52)/b35-32+
InChIKeyXHIUGRVEVAYZJQ-LVYIWIAJSA-N
MW750.90 g/mol
LogP4.77
Rot. Bonds17

About N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide

N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide (PubChem CID 89109680) has the molecular formula C38H52F2N10O4 and a molecular weight of 750.90 g/mol. Its IUPAC name is N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide
PubChem CID89109680
Molecular FormulaC38H52F2N10O4
Molecular Weight750.90 g/mol
Exact Mass750.41
IUPAC NameN-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide
SMILESC=C(/C(F)=C(\NN)NC(=O)CC(C)(C)CN1CCC(Oc2ccc(-c3[nH]nc(NC(=O)CC(C)(C)CN4CCCC4)c3F)cn2)C1)c1cncc(OC)c1
InChIInChI=1S/C38H52F2N10O4/c1-24(26-15-28(53-6)20-42-18-26)32(39)35(46-41)44-29(51)16-38(4,5)23-50-14-11-27(21-50)54-31-10-9-25(19-43-31)34-33(40)36(48-47-34)45-30(52)17-37(2,3)22-49-12-7-8-13-49/h9-10,15,18-20,27,46H,1,7-8,11-14,16-17,21-23,41H2,2-6H3,(H,44,51)(H2,45,47,48,52)/b35-32+
InChIKeyXHIUGRVEVAYZJQ-LVYIWIAJSA-N
XLogP4.77
TPSA175.65 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide (CID 89109680) is N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide is C=C(/C(F)=C(\NN)NC(=O)CC(C)(C)CN1CCC(Oc2ccc(-c3[nH]nc(NC(=O)CC(C)(C)CN4CCCC4)c3F)cn2)C1)c1cncc(OC)c1.
What is the InChIKey of N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide?
The InChIKey is XHIUGRVEVAYZJQ-LVYIWIAJSA-N. The full InChI is InChI=1S/C38H52F2N10O4/c1-24(26-15-28(53-6)20-42-18-26)32(39)35(46-41)44-29(51)16-38(4,5)23-50-14-11-27(21-50)54-31-10-9-25(19-43-31)34-33(40)36(48-47-34)45-30(52)17-37(2,3)22-49-12-7-8-13-49/h9-10,15,18-20,27,46H,1,7-8,11-14,16-17,21-23,41H2,2-6H3,(H,44,51)(H2,45,47,48,52)/b35-32+.
What are the key properties of N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide?
N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide has a molecular weight of 750.90 g/mol, XLogP of 4.77, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[6-[1-[4-[[(1E)-2-fluoro-1-hydrazinyl-3-(5-methoxy-3-pyridinyl)buta-1,3-dienyl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-1H-pyrazol-3-yl]-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 89109680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).