[3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C18H28FN7O3S — CID 145360725

IUPAC[3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCC(C3CCN(S(N)=O)CC3)CC2)c1F
InChIInChI=1S/C18H28FN7O3S/c19-15-14(11-29-18(27)24-17(20)21)1-6-23-16(15)25-7-2-12(3-8-25)13-4-9-26(10-5-13)30(22)28/h1,6,12-13H,2-5,7-11,22H2,(H4,20,21,24,27)
InChIKeyPKVUZMQDTWKAFJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP0.60
Rot. Bonds5

About [3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 145360725) has the molecular formula C18H28FN7O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is [3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID145360725
Molecular FormulaC18H28FN7O3S
Molecular Weight441.53 g/mol
Exact Mass441.20
IUPAC Name[3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCC(C3CCN(S(N)=O)CC3)CC2)c1F
InChIInChI=1S/C18H28FN7O3S/c19-15-14(11-29-18(27)24-17(20)21)1-6-23-16(15)25-7-2-12(3-8-25)13-4-9-26(10-5-13)30(22)28/h1,6,12-13H,2-5,7-11,22H2,(H4,20,21,24,27)
InChIKeyPKVUZMQDTWKAFJ-UHFFFAOYSA-N
XLogP0.60
TPSA153.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(3-chlorophenyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028355
[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028327
[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 138482754
[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028290
[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028328
[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028341
[2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 138482747
[3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028331
[3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028280
[4-cyano-2-fluoro-3-[4-(oxan-4-yl)piperidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 146028985
[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132597
[2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132380

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 145360725) is [3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1ccnc(N2CCC(C3CCN(S(N)=O)CC3)CC2)c1F.
What is the InChIKey of [3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is PKVUZMQDTWKAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN7O3S/c19-15-14(11-29-18(27)24-17(20)21)1-6-23-16(15)25-7-2-12(3-8-25)13-4-9-26(10-5-13)30(22)28/h1,6,12-13H,2-5,7-11,22H2,(H4,20,21,24,27).
What are the key properties of [3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 441.53 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 145360725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).