N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide

C28H35F3N8O5S2 — CID 155056103

IUPACN-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide
SMILESCOc1cncc(C(F)(F)C(=O)NC(S)CC(=O)Nc2ccc(CC(NC(=O)/C(=C/N)SN)C(=O)N3CCN(C)CC3)cc2F)c1
InChIInChI=1S/C28H35F3N8O5S2/c1-38-5-7-39(8-6-38)26(42)21(36-25(41)22(13-32)46-33)10-16-3-4-20(19(29)9-16)35-23(40)12-24(45)37-27(43)28(30,31)17-11-18(44-2)15-34-14-17/h3-4,9,11,13-15,21,24,45H,5-8,10,12,32-33H2,1-2H3,(H,35,40)(H,36,41)(H,37,43)/b22-13-
InChIKeyJCFRTNMRHADKHT-XKZIYDEJSA-N
MW684.77 g/mol
LogP0.93
Rot. Bonds13

About N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide

N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide (PubChem CID 155056103) has the molecular formula C28H35F3N8O5S2 and a molecular weight of 684.77 g/mol. Its IUPAC name is N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide
PubChem CID155056103
Molecular FormulaC28H35F3N8O5S2
Molecular Weight684.77 g/mol
Exact Mass684.21
IUPAC NameN-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide
SMILESCOc1cncc(C(F)(F)C(=O)NC(S)CC(=O)Nc2ccc(CC(NC(=O)/C(=C/N)SN)C(=O)N3CCN(C)CC3)cc2F)c1
InChIInChI=1S/C28H35F3N8O5S2/c1-38-5-7-39(8-6-38)26(42)21(36-25(41)22(13-32)46-33)10-16-3-4-20(19(29)9-16)35-23(40)12-24(45)37-27(43)28(30,31)17-11-18(44-2)15-34-14-17/h3-4,9,11,13-15,21,24,45H,5-8,10,12,32-33H2,1-2H3,(H,35,40)(H,36,41)(H,37,43)/b22-13-
InChIKeyJCFRTNMRHADKHT-XKZIYDEJSA-N
XLogP0.93
TPSA185.01 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide?
The IUPAC name of N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide (CID 155056103) is N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide.
What is the SMILES notation for N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide?
The canonical SMILES for N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide is COc1cncc(C(F)(F)C(=O)NC(S)CC(=O)Nc2ccc(CC(NC(=O)/C(=C/N)SN)C(=O)N3CCN(C)CC3)cc2F)c1.
What is the InChIKey of N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide?
The InChIKey is JCFRTNMRHADKHT-XKZIYDEJSA-N. The full InChI is InChI=1S/C28H35F3N8O5S2/c1-38-5-7-39(8-6-38)26(42)21(36-25(41)22(13-32)46-33)10-16-3-4-20(19(29)9-16)35-23(40)12-24(45)37-27(43)28(30,31)17-11-18(44-2)15-34-14-17/h3-4,9,11,13-15,21,24,45H,5-8,10,12,32-33H2,1-2H3,(H,35,40)(H,36,41)(H,37,43)/b22-13-.
What are the key properties of N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide?
N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide has a molecular weight of 684.77 g/mol, XLogP of 0.93, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide is sourced from PubChem (CID 155056103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).