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-methylsulfanylpropanamide

C29H37F3N8O5S2 — CID 155055925

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-methylsulfanylpropanamide
SMILESCOc1cncc(C(F)(F)C(=O)NC(CC(=O)Nc2ccc(CC(NC(=O)/C(=C/N)SN)C(=O)N3CCN(C)CC3)cc2F)SC)c1
InChIInChI=1S/C29H37F3N8O5S2/c1-39-6-8-40(9-7-39)27(43)22(37-26(42)23(14-33)47-34)11-17-4-5-21(20(30)10-17)36-24(41)13-25(46-3)38-28(44)29(31,32)18-12-19(45-2)16-35-15-18/h4-5,10,12,14-16,22,25H,6-9,11,13,33-34H2,1-3H3,(H,36,41)(H,37,42)(H,38,44)/b23-14-
InChIKeyMVUJNOVCUBNGOR-UCQKPKSFSA-N
MW698.79 g/mol
LogP1.36
Rot. Bonds14

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-methylsulfanylpropanamide

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-methylsulfanylpropanamide (PubChem CID 155055925) has the molecular formula C29H37F3N8O5S2 and a molecular weight of 698.79 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-methylsulfanylpropanamide.

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-methylsulfanylpropanamide
PubChem CID155055925
Molecular FormulaC29H37F3N8O5S2
Molecular Weight698.79 g/mol
Exact Mass698.23
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-methylsulfanylpropanamide
SMILESCOc1cncc(C(F)(F)C(=O)NC(CC(=O)Nc2ccc(CC(NC(=O)/C(=C/N)SN)C(=O)N3CCN(C)CC3)cc2F)SC)c1
InChIInChI=1S/C29H37F3N8O5S2/c1-39-6-8-40(9-7-39)27(43)22(37-26(42)23(14-33)47-34)11-17-4-5-21(20(30)10-17)36-24(41)13-25(46-3)38-28(44)29(31,32)18-12-19(45-2)16-35-15-18/h4-5,10,12,14-16,22,25H,6-9,11,13,33-34H2,1-3H3,(H,36,41)(H,37,42)(H,38,44)/b23-14-
InChIKeyMVUJNOVCUBNGOR-UCQKPKSFSA-N
XLogP1.36
TPSA185.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 51.36
H-Bond Donors ≤ 55
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'}

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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-methylsulfanylpropanamide?
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-methylsulfanylpropanamide (CID 155055925) 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-methylsulfanylpropanamide.
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-methylsulfanylpropanamide?
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-methylsulfanylpropanamide is COc1cncc(C(F)(F)C(=O)NC(CC(=O)Nc2ccc(CC(NC(=O)/C(=C/N)SN)C(=O)N3CCN(C)CC3)cc2F)SC)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-methylsulfanylpropanamide?
The InChIKey is MVUJNOVCUBNGOR-UCQKPKSFSA-N. The full InChI is InChI=1S/C29H37F3N8O5S2/c1-39-6-8-40(9-7-39)27(43)22(37-26(42)23(14-33)47-34)11-17-4-5-21(20(30)10-17)36-24(41)13-25(46-3)38-28(44)29(31,32)18-12-19(45-2)16-35-15-18/h4-5,10,12,14-16,22,25H,6-9,11,13,33-34H2,1-3H3,(H,36,41)(H,37,42)(H,38,44)/b23-14-.
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-methylsulfanylpropanamide?
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-methylsulfanylpropanamide has a molecular weight of 698.79 g/mol, XLogP of 1.36, 14 rotatable bonds, 5 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-methylsulfanylpropanamide is sourced from PubChem (CID 155055925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).