(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide

C27H32ClF2N9O3 — CID 137158490

IUPAC(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
SMILES[H]/N=C(N)/C(C(=O)Nc1cn(C2CCN(CCCNC(C)=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1
InChIInChI=1S/C27H32ClF2N9O3/c1-16(40)33-10-3-11-38-12-6-18(7-13-38)39-15-20(36-26(41)22(24(31)32)25-34-8-2-9-35-25)23(37-39)19-14-17(28)4-5-21(19)42-27(29)30/h2,4-5,8-9,14-15,18,27,34H,3,6-7,10-13H2,1H3,(H3,31,32)(H,33,40)(H,36,41)/b25-22-
InChIKeyVESWGANAAGWUKR-LVWGJNHUSA-N
MW604.06 g/mol
LogP3.24
Rot. Bonds11

About (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide

(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide (PubChem CID 137158490) has the molecular formula C27H32ClF2N9O3 and a molecular weight of 604.06 g/mol. Its IUPAC name is (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide.

Molecular Properties

Compound Name(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
PubChem CID137158490
Molecular FormulaC27H32ClF2N9O3
Molecular Weight604.06 g/mol
Exact Mass603.23
IUPAC Name(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
SMILES[H]/N=C(N)/C(C(=O)Nc1cn(C2CCN(CCCNC(C)=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1
InChIInChI=1S/C27H32ClF2N9O3/c1-16(40)33-10-3-11-38-12-6-18(7-13-38)39-15-20(36-26(41)22(24(31)32)25-34-8-2-9-35-25)23(37-39)19-14-17(28)4-5-21(19)42-27(29)30/h2,4-5,8-9,14-15,18,27,34H,3,6-7,10-13H2,1H3,(H3,31,32)(H,33,40)(H,36,41)/b25-22-
InChIKeyVESWGANAAGWUKR-LVWGJNHUSA-N
XLogP3.24
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.06
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]formamide
CID 88849903
N-[3-(5-chloro-2-methoxyphenyl)-1-[(E)-3,3,3-trifluoroprop-1-enyl]pyrazol-4-yl]formamide
CID 88849908
(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285616
(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285623
(9R,13S)-13-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-2-oxopyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285626
1-(3-Aminocyclobutyl)-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-amine
CID 118522326
[4-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 118522433
2-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 118522498
2-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 118522602
2-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 118522729
3-[[1-[2-[4-Amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile
CID 118522755
3-[5-Chloro-2-(difluoromethoxy)phenyl]-1-piperidin-4-ylpyrazole-4-carboxamide
CID 118522787

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?
The IUPAC name of (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide (CID 137158490) is (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide.
What is the SMILES notation for (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?
The canonical SMILES for (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide is [H]/N=C(N)/C(C(=O)Nc1cn(C2CCN(CCCNC(C)=O)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1.
What is the InChIKey of (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?
The InChIKey is VESWGANAAGWUKR-LVWGJNHUSA-N. The full InChI is InChI=1S/C27H32ClF2N9O3/c1-16(40)33-10-3-11-38-12-6-18(7-13-38)39-15-20(36-26(41)22(24(31)32)25-34-8-2-9-35-25)23(37-39)19-14-17(28)4-5-21(19)42-27(29)30/h2,4-5,8-9,14-15,18,27,34H,3,6-7,10-13H2,1H3,(H3,31,32)(H,33,40)(H,36,41)/b25-22-.
What are the key properties of (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?
(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide has a molecular weight of 604.06 g/mol, XLogP of 3.24, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide is sourced from PubChem (CID 137158490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).