2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

C25H37F2N7O3 — CID 162729795

IUPAC2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
SMILESCc1nc(/C(N)=C(\CN2CC(CC3CC3)N(C)C2=O)N(C)N)ccc1N1CC(CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C25H37F2N7O3/c1-15-20(34-11-17(9-22(35)36)10-25(26,27)14-34)7-6-19(30-15)23(28)21(32(3)29)13-33-12-18(8-16-4-5-16)31(2)24(33)37/h6-7,16-18H,4-5,8-14,28-29H2,1-3H3,(H,35,36)/b23-21-
InChIKeyWXBHAHCCTLSORP-LNVKXUELSA-N
MW521.61 g/mol
LogP2.30
Rot. Bonds9

About 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 162729795) has the molecular formula C25H37F2N7O3 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
PubChem CID162729795
Molecular FormulaC25H37F2N7O3
Molecular Weight521.61 g/mol
Exact Mass521.29
IUPAC Name2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
SMILESCc1nc(/C(N)=C(\CN2CC(CC3CC3)N(C)C2=O)N(C)N)ccc1N1CC(CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C25H37F2N7O3/c1-15-20(34-11-17(9-22(35)36)10-25(26,27)14-34)7-6-19(30-15)23(28)21(32(3)29)13-33-12-18(8-16-4-5-16)31(2)24(33)37/h6-7,16-18H,4-5,8-14,28-29H2,1-3H3,(H,35,36)/b23-21-
InChIKeyWXBHAHCCTLSORP-LNVKXUELSA-N
XLogP2.30
TPSA132.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 162729795) is 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is Cc1nc(/C(N)=C(\CN2CC(CC3CC3)N(C)C2=O)N(C)N)ccc1N1CC(CC(=O)O)CC(F)(F)C1.
What is the InChIKey of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The InChIKey is WXBHAHCCTLSORP-LNVKXUELSA-N. The full InChI is InChI=1S/C25H37F2N7O3/c1-15-20(34-11-17(9-22(35)36)10-25(26,27)14-34)7-6-19(30-15)23(28)21(32(3)29)13-33-12-18(8-16-4-5-16)31(2)24(33)37/h6-7,16-18H,4-5,8-14,28-29H2,1-3H3,(H,35,36)/b23-21-.
What are the key properties of 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 521.61 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-methyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 162729795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).